CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199879_p0 (2542874)

Formula C₆₁H₉₂F₃N₃O

MW 940.42

InChIKey AIQQNUDJBZPJJP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 160

Number_Heavy_Atoms 68

Number_Rings 2

Number_Bonds 161

Rotat_Bonds 36

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.39

logP 18.4765

PSA 56.98

MR 299.837

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.53724

PM7_Total_Energy_ev -10982.77258

PM7_Electronic_Energy_ev -167239.15178

PM7_Dipole_Debye 6.08296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 836.86

PM7_COSMO_Volue_cubic_ang 1425

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 3.614751416430595

OPENEYE_Name (2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39-decamethyl-42-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]dotetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol

SMILES c1cc(ccc1C2(N=N2)C(F)(F)F)CNCCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C)C

Canonical_SMILES OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CC/C=C(/CCCNCc1ccc(cc1)[C@@]1(N=N1)C(F)(F)F)C)C)C)/C)/C)/C)/C)/C)/C)/C

InChI 1/C61H92F3N3O/c1-48(21-11-22-49(2)24-13-26-51(4)28-15-30-53(6)32-17-34-55(8)36-19-38-57(10)44-46-68)23-12-25-50(3)27-14-29-52(5)31-16-33-54(7)35-18-37-56(9)39-20-45-65-47-58-40-42-59(43-41-58)60(66-67-60)61(62,63)64/h21,24-25,28-29,32-33,36-37,40-44,65,68H,11-20,22-23,26-27,30-31,34-35,38-39,45-47H2,1-10H3

InChI_3D 1S/C61H92F3N3O/c1-48(21-11-22-49(2)24-13-26-51(4)28-15-30-53(6)32-17-34-55(8)36-19-38-57(10)44-46-68)23-12-25-50(3)27-14-29-52(5)31-16-33-54(7)35-18-37-56(9)39-20-45-65-47-58-40-42-59(43-41-58)60(66-67-60)61(62,63)64/h21,24-25,28-29,32-33,36-37,40-44,65,68H,11-20,22-23,26-27,30-31,34-35,38-39,45-47H2,1-10H3/b48-21-,49-24-,50-25-,51-28-,52-29+,53-32-,54-33+,55-36-,56-37+,57-44-

AuxInfo 1/0/N:28,29,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,59,7,50,49,8,9,52,51,10,11,54,53,12,13,56,55,14,15,58,57,3,4,1,2,16,60,48,38,17,18,19,20,21,22,23,24,25,26,6,5,27,61,66,67,68,64,62,63,65/E:(40,41)(42,43)(62,63,64)(66,67)/rA:160nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;w7;w8;w9;w10;w11;w12;w13;w14;w15;w16;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s9;s8;s11;s10;s13;s12;s15;s14;s16;s17s40;s18s39;s19s42;s20s41;s21s44;s22s43;s23s46;s24s45;s25;s26s47;s57;s59;s27;s27;s27d62;s38s60;s48;s61;s61;s61;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s64;s65;/rC:-.5949,-1.6252,0;1.1139,-1.3245,0;-.4207,-2.6152,0;1.2881,-2.3145,0;.1733,-.9849,0;.5217,-2.9649,0;14.2299,-17.3961,0;15.8151,-20.6345,0;12.6447,-14.1577,0;17.4002,-23.8729,0;9.7323,-12.0322,0;18.9854,-27.1113,0;6.8199,-9.9066,0;20.5706,-30.3497,0;3.9075,-7.7811,0;22.1558,-33.5881,0;14.5723,-16.4566,0;16.1574,-19.695,0;11.6599,-14.331,0;17.7426,-22.9334,0;8.7475,-12.2055,0;19.3278,-26.1718,0;5.8351,-10.0799,0;20.9129,-29.4102,0;4.2499,-6.8415,0;22.4981,-32.6486,0;;15.5571,-16.2833,0;17.1423,-19.5217,0;11.3175,-15.2706,0;18.7275,-22.7601,0;8.4051,-13.145,0;20.3126,-25.9985,0;5.4927,-11.0195,0;21.8978,-29.2369,0;5.2348,-6.6682,0;23.483,-32.4753,0;.695,-3.9497,0;14.8724,-18.1624,0;13.2872,-14.924,0;16.4576,-21.4008,0;10.3748,-12.7985,0;18.0428,-24.6392,0;7.4624,-10.6729,0;19.6279,-27.8776,0;4.55,-8.5474,0;21.2131,-31.116,0;21.1709,-33.7614,0;13.9298,-15.6903,0;15.5149,-18.9287,0;11.0173,-13.5647,0;17.1001,-22.1671,0;8.1049,-11.4392,0;18.6853,-25.4055,0;5.1925,-9.3137,0;20.2704,-28.6439,0;3.6074,-6.0753,0;21.8556,-31.8823,0;2.9649,-5.309,0;2.3224,-4.5427,0;1.6449,.5973,0;-1,0,0;-.5,.8682,0;1.6798,-3.7764,0;20.186,-33.9347,0;1.3036,1.5373,0;1.9862,-.3426,0;2.5848,.9387,0;-1.0644,-1.4533,0;1.4966,-1.0027,0;-.8048,-2.9353,0;1.7584,-2.4843,0;13.7375,-17.4828,0;15.3226,-20.7212,0;12.8159,-13.6879,0;16.9078,-23.9596,0;9.9035,-11.5624,0;18.493,-27.198,0;6.9911,-9.4369,0;20.0781,-30.4364,0;3.4151,-7.8678,0;22.477,-33.9713,0;15.6438,-16.7757,0;15.4705,-15.7908,0;16.0496,-16.1966,0;17.2289,-20.0141,0;17.0557,-19.0292,0;17.6347,-19.435,0;11.7873,-15.4418,0;10.8477,-15.0994,0;11.1463,-15.7404,0;18.8141,-23.2525,0;18.6408,-22.2676,0;19.2199,-22.6734,0;8.8749,-13.3162,0;7.9353,-12.9739,0;8.2339,-13.6148,0;20.3993,-26.4909,0;20.226,-25.506,0;20.8051,-25.9118,0;5.9625,-11.1907,0;5.0229,-10.8483,0;5.3215,-11.4893,0;21.9845,-29.7293,0;21.8112,-28.7444,0;22.3902,-29.1502,0;5.1481,-6.1758,0;5.3214,-7.1607,0;5.7272,-6.5816,0;23.5696,-32.9677,0;23.3963,-31.9828,0;23.9754,-32.3886,0;.7816,-4.4422,0;.2025,-4.0364,0;15.2556,-17.8411,0;14.4893,-18.4837,0;12.9041,-15.2453,0;13.6704,-14.6027,0;16.0744,-21.7221,0;16.8407,-21.0795,0;10.758,-12.4772,0;9.9917,-13.1197,0;17.6596,-24.9605,0;18.4259,-24.318,0;7.8456,-10.3517,0;7.0793,-10.9942,0;19.2448,-28.1989,0;20.0111,-27.5564,0;4.9332,-8.2261,0;4.1669,-8.8686,0;21.5962,-30.7948,0;20.83,-31.4373,0;21.0842,-33.269,0;21.2575,-34.2539,0;14.3129,-15.369,0;13.5466,-16.0115,0;15.1318,-19.2499,0;15.8981,-18.6074,0;10.6342,-13.886,0;11.4005,-13.2435,0;17.4832,-21.8458,0;16.717,-22.4883,0;7.7218,-11.7605,0;8.4881,-11.1179,0;19.0684,-25.0842,0;18.3021,-25.7267,0;4.8094,-9.6349,0;5.5757,-8.9924,0;20.6536,-28.3226,0;19.8873,-28.9651,0;3.9905,-5.754,0;3.2242,-6.3965,0;21.4725,-32.2035,0;22.2387,-31.561,0;3.348,-4.9877,0;2.5817,-5.6302,0;2.7055,-4.2215,0;1.9392,-4.864,0;1.851,-3.3066,0;19.8648,-33.5516,0;

Duplicates CHEMBL5199879_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p0.sdf

Formula	C₆₁H₉₂F₃N₃O
MW	940.42
InChIKey	AIQQNUDJBZPJJP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	160
Number_Heavy_Atoms	68
Number_Rings	2
Number_Bonds	161
Rotat_Bonds	36
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.39
logP	18.4765
PSA	56.98
MR	299.837
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.53724
PM7_Total_Energy_ev	-10982.77258
PM7_Electronic_Energy_ev	-167239.15178
PM7_Dipole_Debye	6.08296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	836.86
PM7_COSMO_Volue_cubic_ang	1425
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	3.614751416430595
OPENEYE_Name	(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39-decamethyl-42-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]dotetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
SMILES	c1cc(ccc1C2(N=N2)C(F)(F)F)CNCCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C)C
Canonical_SMILES	OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CC/C=C(/CCCNCc1ccc(cc1)[C@@]1(N=N1)C(F)(F)F)C)C)C)/C)/C)/C)/C)/C)/C)/C
InChI	1/C61H92F3N3O/c1-48(21-11-22-49(2)24-13-26-51(4)28-15-30-53(6)32-17-34-55(8)36-19-38-57(10)44-46-68)23-12-25-50(3)27-14-29-52(5)31-16-33-54(7)35-18-37-56(9)39-20-45-65-47-58-40-42-59(43-41-58)60(66-67-60)61(62,63)64/h21,24-25,28-29,32-33,36-37,40-44,65,68H,11-20,22-23,26-27,30-31,34-35,38-39,45-47H2,1-10H3
InChI_3D	1S/C61H92F3N3O/c1-48(21-11-22-49(2)24-13-26-51(4)28-15-30-53(6)32-17-34-55(8)36-19-38-57(10)44-46-68)23-12-25-50(3)27-14-29-52(5)31-16-33-54(7)35-18-37-56(9)39-20-45-65-47-58-40-42-59(43-41-58)60(66-67-60)61(62,63)64/h21,24-25,28-29,32-33,36-37,40-44,65,68H,11-20,22-23,26-27,30-31,34-35,38-39,45-47H2,1-10H3/b48-21-,49-24-,50-25-,51-28-,52-29+,53-32-,54-33+,55-36-,56-37+,57-44-
AuxInfo	1/0/N:28,29,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,59,7,50,49,8,9,52,51,10,11,54,53,12,13,56,55,14,15,58,57,3,4,1,2,16,60,48,38,17,18,19,20,21,22,23,24,25,26,6,5,27,61,66,67,68,64,62,63,65/E:(40,41)(42,43)(62,63,64)(66,67)/rA:160nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;w7;w8;w9;w10;w11;w12;w13;w14;w15;w16;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s9;s8;s11;s10;s13;s12;s15;s14;s16;s17s40;s18s39;s19s42;s20s41;s21s44;s22s43;s23s46;s24s45;s25;s26s47;s57;s59;s27;s27;s27d62;s38s60;s48;s61;s61;s61;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s64;s65;/rC:-.5949,-1.6252,0;1.1139,-1.3245,0;-.4207,-2.6152,0;1.2881,-2.3145,0;.1733,-.9849,0;.5217,-2.9649,0;14.2299,-17.3961,0;15.8151,-20.6345,0;12.6447,-14.1577,0;17.4002,-23.8729,0;9.7323,-12.0322,0;18.9854,-27.1113,0;6.8199,-9.9066,0;20.5706,-30.3497,0;3.9075,-7.7811,0;22.1558,-33.5881,0;14.5723,-16.4566,0;16.1574,-19.695,0;11.6599,-14.331,0;17.7426,-22.9334,0;8.7475,-12.2055,0;19.3278,-26.1718,0;5.8351,-10.0799,0;20.9129,-29.4102,0;4.2499,-6.8415,0;22.4981,-32.6486,0;;15.5571,-16.2833,0;17.1423,-19.5217,0;11.3175,-15.2706,0;18.7275,-22.7601,0;8.4051,-13.145,0;20.3126,-25.9985,0;5.4927,-11.0195,0;21.8978,-29.2369,0;5.2348,-6.6682,0;23.483,-32.4753,0;.695,-3.9497,0;14.8724,-18.1624,0;13.2872,-14.924,0;16.4576,-21.4008,0;10.3748,-12.7985,0;18.0428,-24.6392,0;7.4624,-10.6729,0;19.6279,-27.8776,0;4.55,-8.5474,0;21.2131,-31.116,0;21.1709,-33.7614,0;13.9298,-15.6903,0;15.5149,-18.9287,0;11.0173,-13.5647,0;17.1001,-22.1671,0;8.1049,-11.4392,0;18.6853,-25.4055,0;5.1925,-9.3137,0;20.2704,-28.6439,0;3.6074,-6.0753,0;21.8556,-31.8823,0;2.9649,-5.309,0;2.3224,-4.5427,0;1.6449,.5973,0;-1,0,0;-.5,.8682,0;1.6798,-3.7764,0;20.186,-33.9347,0;1.3036,1.5373,0;1.9862,-.3426,0;2.5848,.9387,0;-1.0644,-1.4533,0;1.4966,-1.0027,0;-.8048,-2.9353,0;1.7584,-2.4843,0;13.7375,-17.4828,0;15.3226,-20.7212,0;12.8159,-13.6879,0;16.9078,-23.9596,0;9.9035,-11.5624,0;18.493,-27.198,0;6.9911,-9.4369,0;20.0781,-30.4364,0;3.4151,-7.8678,0;22.477,-33.9713,0;15.6438,-16.7757,0;15.4705,-15.7908,0;16.0496,-16.1966,0;17.2289,-20.0141,0;17.0557,-19.0292,0;17.6347,-19.435,0;11.7873,-15.4418,0;10.8477,-15.0994,0;11.1463,-15.7404,0;18.8141,-23.2525,0;18.6408,-22.2676,0;19.2199,-22.6734,0;8.8749,-13.3162,0;7.9353,-12.9739,0;8.2339,-13.6148,0;20.3993,-26.4909,0;20.226,-25.506,0;20.8051,-25.9118,0;5.9625,-11.1907,0;5.0229,-10.8483,0;5.3215,-11.4893,0;21.9845,-29.7293,0;21.8112,-28.7444,0;22.3902,-29.1502,0;5.1481,-6.1758,0;5.3214,-7.1607,0;5.7272,-6.5816,0;23.5696,-32.9677,0;23.3963,-31.9828,0;23.9754,-32.3886,0;.7816,-4.4422,0;.2025,-4.0364,0;15.2556,-17.8411,0;14.4893,-18.4837,0;12.9041,-15.2453,0;13.6704,-14.6027,0;16.0744,-21.7221,0;16.8407,-21.0795,0;10.758,-12.4772,0;9.9917,-13.1197,0;17.6596,-24.9605,0;18.4259,-24.318,0;7.8456,-10.3517,0;7.0793,-10.9942,0;19.2448,-28.1989,0;20.0111,-27.5564,0;4.9332,-8.2261,0;4.1669,-8.8686,0;21.5962,-30.7948,0;20.83,-31.4373,0;21.0842,-33.269,0;21.2575,-34.2539,0;14.3129,-15.369,0;13.5466,-16.0115,0;15.1318,-19.2499,0;15.8981,-18.6074,0;10.6342,-13.886,0;11.4005,-13.2435,0;17.4832,-21.8458,0;16.717,-22.4883,0;7.7218,-11.7605,0;8.4881,-11.1179,0;19.0684,-25.0842,0;18.3021,-25.7267,0;4.8094,-9.6349,0;5.5757,-8.9924,0;20.6536,-28.3226,0;19.8873,-28.9651,0;3.9905,-5.754,0;3.2242,-6.3965,0;21.4725,-32.2035,0;22.2387,-31.561,0;3.348,-4.9877,0;2.5817,-5.6302,0;2.7055,-4.2215,0;1.9392,-4.864,0;1.851,-3.3066,0;19.8648,-33.5516,0;
Duplicates	CHEMBL5199879_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p0.sdf