CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199879_p7 (2542875)

Formula C₆₁H₉₃F₃N₃O

MW 941.42

InChIKey AIQQNUDJBZPJJP-SIEMWBRDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 161

Number_Heavy_Atoms 68

Number_Rings 2

Number_Bonds 162

Rotat_Bonds 36

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.39

logP 17.0594

PSA 61.56

MR 301.094

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.33093

PM7_Total_Energy_ev -10989.98046

PM7_Electronic_Energy_ev -167734.163

PM7_Dipole_Debye 18.66682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -4.204

PM7_COSMO_Area_square_ang 835.99

PM7_COSMO_Volue_cubic_ang 1424.79

PM7_Electron_Affinity_ev 4.204

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 6.253

PM7_Global_Hardness_ev 3.1265

PM7_Global_Softness_ev 0.31984647369262753

PM7_Chemical_Potential_ev -7.3305

PM7_Electronigativity_ev 7.3305

PM7_Back_Donation_Energy_ev -0.781625

PM7_Electrophilicity_ev 8.593671877498801

OPENEYE_Name [(4~{E},8~{E},12~{E},16~{Z},20~{Z},24~{Z},28~{Z},32~{Z},36~{Z},40~{Z})-42-hydroxy-4,8,12,16,20,24,28,32,36,40-decamethyl-dotetraconta-4,8,12,16,20,24,28,32,36,40-decaenyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]ammonium

SMILES c1cc(ccc1C2(N=N2)C(F)(F)F)C[NH2+]CCCC(=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(/CCC[NH2+]Cc1ccc(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/p+1/fC61H93F3N3O/h65H/q+1

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/p+1/b48-21-,49-24-,50-25-,51-28-,52-29+,53-32-,54-33+,55-36-,56-37+,57-44-

AuxInfo 1/1/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)/F:m/E:m/rA:161nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s64;/rC:1.1114,1.3266,0;1.7037,-.3042,0;2.0563,1.6697,0;2.6485,.0389,0;.9399,.3413,0;2.8296,1.0276,0;5.0882,-11.0513,0;3.6252,-14.3467,0;6.5513,-7.7559,0;3.8677,-17.944,0;6.3088,-4.1585,0;4.1102,-21.5414,0;7.7718,-.8631,0;4.3527,-25.1388,0;9.2348,2.4323,0;4.5952,-28.7362,0;6.0282,-10.7099,0;4.5652,-14.0053,0;5.7857,-7.1125,0;3.1021,-17.3007,0;7.2487,-3.8172,0;3.3446,-20.8981,0;8.7117,-.5218,0;3.5871,-24.4955,0;8.4692,3.0756,0;3.8296,-28.0929,0;;6.7938,-11.3533,0;5.3307,-14.6487,0;4.8457,-7.4539,0;2.1622,-17.642,0;8.0143,-4.4605,0;2.4047,-21.2394,0;9.4773,-1.1651,0;2.6472,-24.8368,0;8.6436,4.0603,0;2.8897,-28.4342,0;3.7695,1.3689,0;4.9139,-12.036,0;6.3769,-8.7406,0;3.4509,-15.3313,0;6.1344,-5.1432,0;3.6933,-18.9287,0;7.5974,-1.8478,0;3.9358,-22.5261,0;9.0605,1.4476,0;4.1783,-26.1235,0;5.5351,-28.3949,0;6.2025,-9.7253,0;4.7395,-13.0206,0;5.96,-6.1279,0;3.2765,-16.316,0;7.4231,-2.8325,0;3.519,-19.9134,0;8.8861,.4629,0;3.7615,-23.5108,0;7.5293,2.7343,0;4.004,-27.1082,0;6.5894,2.3929,0;5.6494,2.0516,0;.3033,-1.7235,0;-1,0,0;-.5,.8682,0;4.7095,1.7103,0;6.4751,-28.0535,0;1.2881,-1.5502,0;-.6816,-1.8968,0;.4766,-2.7084,0;.7282,1.6477,0;1.6158,-.7965,0;2.142,2.1623,0;3.0303,-.2839,0;4.7054,-10.7296,0;3.2424,-14.025,0;7.0212,-7.5852,0;4.3377,-17.7734,0;5.926,-3.8368,0;4.5802,-21.3708,0;7.389,-.5414,0;4.8227,-24.9682,0;9.7048,2.6029,0;4.508,-29.2286,0;6.4721,-11.7361,0;7.1154,-10.9705,0;7.1765,-11.6749,0;5.0091,-15.0315,0;5.6524,-14.2659,0;5.7135,-14.9703,0;5.0164,-7.9239,0;4.6751,-6.9839,0;4.3758,-7.6246,0;2.3329,-18.112,0;1.9915,-17.1721,0;1.6922,-17.8127,0;7.6926,-4.8433,0;8.336,-4.0777,0;8.3971,-4.7822,0;2.5754,-21.7094,0;2.234,-20.7695,0;1.9347,-21.4101,0;9.1556,-1.5479,0;9.799,-.7823,0;9.8601,-1.4868,0;2.8178,-25.3068,0;2.4765,-24.3669,0;2.1772,-25.0075,0;9.1359,3.9731,0;8.1513,4.1475,0;8.7308,4.5526,0;3.0603,-28.9042,0;2.719,-27.9642,0;2.4197,-28.6049,0;3.5989,1.8389,0;3.9402,.8989,0;4.4215,-11.9488,0;5.4062,-12.1231,0;5.8846,-8.6534,0;6.8692,-8.8278,0;2.9585,-15.2442,0;3.9432,-15.4185,0;6.6267,-5.2304,0;5.6421,-5.056,0;4.1857,-19.0159,0;3.201,-18.8415,0;7.1051,-1.7606,0;8.0898,-1.935,0;4.4282,-22.6133,0;3.4435,-22.4389,0;8.5681,1.5348,0;9.5528,1.3604,0;4.6707,-26.2107,0;3.686,-26.0363,0;5.3645,-27.9249,0;5.7058,-28.8648,0;6.6949,-9.8124,0;5.7102,-9.6381,0;5.2319,-13.1078,0;4.2472,-12.9335,0;5.4677,-6.0407,0;6.4524,-6.215,0;2.7841,-16.2288,0;3.7688,-16.4032,0;7.9154,-2.9197,0;6.9307,-2.7453,0;3.0266,-19.8262,0;4.0113,-20.0006,0;9.3784,.3757,0;8.3938,.5501,0;3.2691,-23.4236,0;4.2538,-23.598,0;7.3586,3.2042,0;7.7,2.2643,0;3.5116,-27.021,0;4.4963,-27.1954,0;6.4187,2.8629,0;6.76,1.923,0;5.4787,2.5216,0;5.8201,1.5816,0;4.8801,1.2403,0;6.5623,-27.5612,0;4.5388,2.1802,0;

Duplicates CHEMBL5199879_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p7.sdf

Formula	C₆₁H₉₃F₃N₃O
MW	941.42
InChIKey	AIQQNUDJBZPJJP-SIEMWBRDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	161
Number_Heavy_Atoms	68
Number_Rings	2
Number_Bonds	162
Rotat_Bonds	36
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.39
logP	17.0594
PSA	61.56
MR	301.094
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.33093
PM7_Total_Energy_ev	-10989.98046
PM7_Electronic_Energy_ev	-167734.163
PM7_Dipole_Debye	18.66682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-4.204
PM7_COSMO_Area_square_ang	835.99
PM7_COSMO_Volue_cubic_ang	1424.79
PM7_Electron_Affinity_ev	4.204
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	6.253
PM7_Global_Hardness_ev	3.1265
PM7_Global_Softness_ev	0.31984647369262753
PM7_Chemical_Potential_ev	-7.3305
PM7_Electronigativity_ev	7.3305
PM7_Back_Donation_Energy_ev	-0.781625
PM7_Electrophilicity_ev	8.593671877498801
OPENEYE_Name	[(4~{E},8~{E},12~{E},16~{Z},20~{Z},24~{Z},28~{Z},32~{Z},36~{Z},40~{Z})-42-hydroxy-4,8,12,16,20,24,28,32,36,40-decamethyl-dotetraconta-4,8,12,16,20,24,28,32,36,40-decaenyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]ammonium
SMILES	c1cc(ccc1C2(N=N2)C(F)(F)F)C[NH2+]CCCC(=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(/CCC[NH2+]Cc1ccc(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/p+1/fC61H93F3N3O/h65H/q+1
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/p+1/b48-21-,49-24-,50-25-,51-28-,52-29+,53-32-,54-33+,55-36-,56-37+,57-44-
AuxInfo	1/1/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)/F:m/E:m/rA:161nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s64;/rC:1.1114,1.3266,0;1.7037,-.3042,0;2.0563,1.6697,0;2.6485,.0389,0;.9399,.3413,0;2.8296,1.0276,0;5.0882,-11.0513,0;3.6252,-14.3467,0;6.5513,-7.7559,0;3.8677,-17.944,0;6.3088,-4.1585,0;4.1102,-21.5414,0;7.7718,-.8631,0;4.3527,-25.1388,0;9.2348,2.4323,0;4.5952,-28.7362,0;6.0282,-10.7099,0;4.5652,-14.0053,0;5.7857,-7.1125,0;3.1021,-17.3007,0;7.2487,-3.8172,0;3.3446,-20.8981,0;8.7117,-.5218,0;3.5871,-24.4955,0;8.4692,3.0756,0;3.8296,-28.0929,0;;6.7938,-11.3533,0;5.3307,-14.6487,0;4.8457,-7.4539,0;2.1622,-17.642,0;8.0143,-4.4605,0;2.4047,-21.2394,0;9.4773,-1.1651,0;2.6472,-24.8368,0;8.6436,4.0603,0;2.8897,-28.4342,0;3.7695,1.3689,0;4.9139,-12.036,0;6.3769,-8.7406,0;3.4509,-15.3313,0;6.1344,-5.1432,0;3.6933,-18.9287,0;7.5974,-1.8478,0;3.9358,-22.5261,0;9.0605,1.4476,0;4.1783,-26.1235,0;5.5351,-28.3949,0;6.2025,-9.7253,0;4.7395,-13.0206,0;5.96,-6.1279,0;3.2765,-16.316,0;7.4231,-2.8325,0;3.519,-19.9134,0;8.8861,.4629,0;3.7615,-23.5108,0;7.5293,2.7343,0;4.004,-27.1082,0;6.5894,2.3929,0;5.6494,2.0516,0;.3033,-1.7235,0;-1,0,0;-.5,.8682,0;4.7095,1.7103,0;6.4751,-28.0535,0;1.2881,-1.5502,0;-.6816,-1.8968,0;.4766,-2.7084,0;.7282,1.6477,0;1.6158,-.7965,0;2.142,2.1623,0;3.0303,-.2839,0;4.7054,-10.7296,0;3.2424,-14.025,0;7.0212,-7.5852,0;4.3377,-17.7734,0;5.926,-3.8368,0;4.5802,-21.3708,0;7.389,-.5414,0;4.8227,-24.9682,0;9.7048,2.6029,0;4.508,-29.2286,0;6.4721,-11.7361,0;7.1154,-10.9705,0;7.1765,-11.6749,0;5.0091,-15.0315,0;5.6524,-14.2659,0;5.7135,-14.9703,0;5.0164,-7.9239,0;4.6751,-6.9839,0;4.3758,-7.6246,0;2.3329,-18.112,0;1.9915,-17.1721,0;1.6922,-17.8127,0;7.6926,-4.8433,0;8.336,-4.0777,0;8.3971,-4.7822,0;2.5754,-21.7094,0;2.234,-20.7695,0;1.9347,-21.4101,0;9.1556,-1.5479,0;9.799,-.7823,0;9.8601,-1.4868,0;2.8178,-25.3068,0;2.4765,-24.3669,0;2.1772,-25.0075,0;9.1359,3.9731,0;8.1513,4.1475,0;8.7308,4.5526,0;3.0603,-28.9042,0;2.719,-27.9642,0;2.4197,-28.6049,0;3.5989,1.8389,0;3.9402,.8989,0;4.4215,-11.9488,0;5.4062,-12.1231,0;5.8846,-8.6534,0;6.8692,-8.8278,0;2.9585,-15.2442,0;3.9432,-15.4185,0;6.6267,-5.2304,0;5.6421,-5.056,0;4.1857,-19.0159,0;3.201,-18.8415,0;7.1051,-1.7606,0;8.0898,-1.935,0;4.4282,-22.6133,0;3.4435,-22.4389,0;8.5681,1.5348,0;9.5528,1.3604,0;4.6707,-26.2107,0;3.686,-26.0363,0;5.3645,-27.9249,0;5.7058,-28.8648,0;6.6949,-9.8124,0;5.7102,-9.6381,0;5.2319,-13.1078,0;4.2472,-12.9335,0;5.4677,-6.0407,0;6.4524,-6.215,0;2.7841,-16.2288,0;3.7688,-16.4032,0;7.9154,-2.9197,0;6.9307,-2.7453,0;3.0266,-19.8262,0;4.0113,-20.0006,0;9.3784,.3757,0;8.3938,.5501,0;3.2691,-23.4236,0;4.2538,-23.598,0;7.3586,3.2042,0;7.7,2.2643,0;3.5116,-27.021,0;4.4963,-27.1954,0;6.4187,2.8629,0;6.76,1.923,0;5.4787,2.5216,0;5.8201,1.5816,0;4.8801,1.2403,0;6.5623,-27.5612,0;4.5388,2.1802,0;
Duplicates	CHEMBL5199879_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199879_p7.sdf