CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185559_s0_p7 (2527358)

Formula C₄₅H₄₉F₃N₁₁O₇

MW 912.95

InChIKey XMLUWHZDWMZRLS-ILSSZMNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 115

Number_Heavy_Atoms 66

Number_Rings 7

Number_Bonds 121

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 18

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 3.23

logP 6.2042

PSA 220.53

MR 253.662

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.02302

PM7_Total_Energy_ev -11694.79304

PM7_Electronic_Energy_ev -155239.04157

PM7_Dipole_Debye 29.20324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 721.08

PM7_COSMO_Volue_cubic_ang 1082.11

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 6.414

PM7_Global_Hardness_ev 3.207

PM7_Global_Softness_ev 0.3118178983473651

PM7_Chemical_Potential_ev -6.868

PM7_Electronigativity_ev 6.868

PM7_Back_Donation_Energy_ev -0.80175

PM7_Electrophilicity_ev 7.354135328967883

OPENEYE_Name ~{N}-[3-[[2-[4-[4-[2-[5-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]pentylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc2c(c(c1)NCCCCCNC(=O)C[NH+]3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCCCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/p+1/fC45H49F3N11O7/h50,52-55,57H/q+1

InChI_3D 1S/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/p+1/t34-/m0/s1

AuxInfo 1/1/N:27,38,28,40,41,42,2,1,7,6,3,5,4,8,32,31,43,44,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,45,64,65,66,55,56,46,54,52,53,48,47,51,49,50,61,59,62,60,57,58,63/E:(19,20)(21,22)(46,47,48)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s41;s42;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s43;s30s44;d23;d24;d25;d26;d29;d30;s20s38;s45;s45;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s48;s52;s53;s54;s55;s56;s51;/rC:;11.9926,-17.0773,0;.868,.5079,0;11.3152,-10.1422,0;0,-1.0058,0;12.6395,-16.3147,0;12.3341,-18.0227,0;11.659,-11.0813,0;9.6841,-10.734,0;13.9659,-17.4333,0;14.2296,-13.074,0;1.736,0,0;1.736,-1.0071,0;14.5725,-14.0188,0;10.3311,-9.9647,0;13.6244,-16.4879,0;13.3225,-18.2055,0;.868,-1.5037,0;11.0121,-11.8507,0;10.0214,-11.6809,0;13.9268,-14.7824,0;12.5989,-13.6657,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;15.9707,-20.4386,0;14.9863,-20.2626,0;14.6466,-19.3221,0;6.9278,-5.7571,0;5.626,1.128,0;4.863,.4815,0;9.0065,-8.8508,0;10.6382,-8.2615,0;8.6651,-7.9054,0;10.2968,-7.3161,0;5.0358,-.5035,0;9.7188,-13.3863,0;7.7935,-6.2576,0;3.4642,-4.7552,0;2.5985,-4.2547,0;4.33,-5.2557,0;1.7328,-3.7542,0;5.1957,-5.7561,0;16.2952,-14.3268,0;13.2412,-12.8928,0;12.9417,-14.6106,0;6.7536,-.2023,0;9.9914,-9.0241,0;3.2858,-.5036,0;9.3086,-7.1335,0;14.2679,-15.7225,0;11.6138,-13.494,0;13.6622,-19.146,0;.867,-3.2537,0;6.0615,-6.2566,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;15.2913,-18.5576,0;6.9283,-4.7571,0;9.3778,-12.4463,0;16.1192,-15.3112,0;16.4712,-13.3424,0;17.2796,-14.5027,0;-.4337,.2487,0;11.5005,-16.9886,0;.868,1.0079,0;11.637,-9.7595,0;-.4327,-1.2564,0;12.4696,-15.8444,0;12.0107,-18.404,0;12.1514,-11.1679,0;9.1921,-10.6452,0;14.4584,-17.5199,0;14.5525,-12.6922,0;16.1406,-20.9089,0;16.293,-20.0564,0;14.664,-20.6448,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;9.0062,-9.3508,0;8.514,-8.9368,0;11.0721,-8.013,0;10.9579,-8.6459,0;8.232,-8.1552,0;8.3432,-7.5228,0;10.3,-6.8162,0;10.7896,-7.2315,0;4.9495,-.996,0;10.1888,-13.2158,0;9.2488,-13.5569,0;9.8893,-13.8564,0;8.0438,-5.8247,0;7.5433,-6.6905,0;3.7145,-4.3223,0;3.214,-5.188,0;2.3483,-4.6875,0;2.8487,-3.8218,0;4.5802,-4.8228,0;4.0797,-5.6885,0;1.4825,-4.1871,0;1.983,-3.3213,0;5.446,-5.3233,0;4.9455,-6.189,0;7.2238,-.3724,0;14.7603,-15.8098,0;11.2931,-13.8776,0;13.3399,-19.5283,0;.4339,-3.5035,0;6.0612,-6.7566,0;9.4817,-6.6644,0;

Duplicates CHEMBL5185559_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p7.sdf

Formula	C₄₅H₄₉F₃N₁₁O₇
MW	912.95
InChIKey	XMLUWHZDWMZRLS-ILSSZMNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	115
Number_Heavy_Atoms	66
Number_Rings	7
Number_Bonds	121
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	18
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	3.23
logP	6.2042
PSA	220.53
MR	253.662
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.02302
PM7_Total_Energy_ev	-11694.79304
PM7_Electronic_Energy_ev	-155239.04157
PM7_Dipole_Debye	29.20324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	721.08
PM7_COSMO_Volue_cubic_ang	1082.11
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	6.414
PM7_Global_Hardness_ev	3.207
PM7_Global_Softness_ev	0.3118178983473651
PM7_Chemical_Potential_ev	-6.868
PM7_Electronigativity_ev	6.868
PM7_Back_Donation_Energy_ev	-0.80175
PM7_Electrophilicity_ev	7.354135328967883
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[5-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]pentylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCCCCCNC(=O)C[NH+]3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCCCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/p+1/fC45H49F3N11O7/h50,52-55,57H/q+1
InChI_3D	1S/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/p+1/t34-/m0/s1
AuxInfo	1/1/N:27,38,28,40,41,42,2,1,7,6,3,5,4,8,32,31,43,44,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,45,64,65,66,55,56,46,54,52,53,48,47,51,49,50,61,59,62,60,57,58,63/E:(19,20)(21,22)(46,47,48)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s41;s42;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s43;s30s44;d23;d24;d25;d26;d29;d30;s20s38;s45;s45;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s48;s52;s53;s54;s55;s56;s51;/rC:;11.9926,-17.0773,0;.868,.5079,0;11.3152,-10.1422,0;0,-1.0058,0;12.6395,-16.3147,0;12.3341,-18.0227,0;11.659,-11.0813,0;9.6841,-10.734,0;13.9659,-17.4333,0;14.2296,-13.074,0;1.736,0,0;1.736,-1.0071,0;14.5725,-14.0188,0;10.3311,-9.9647,0;13.6244,-16.4879,0;13.3225,-18.2055,0;.868,-1.5037,0;11.0121,-11.8507,0;10.0214,-11.6809,0;13.9268,-14.7824,0;12.5989,-13.6657,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;15.9707,-20.4386,0;14.9863,-20.2626,0;14.6466,-19.3221,0;6.9278,-5.7571,0;5.626,1.128,0;4.863,.4815,0;9.0065,-8.8508,0;10.6382,-8.2615,0;8.6651,-7.9054,0;10.2968,-7.3161,0;5.0358,-.5035,0;9.7188,-13.3863,0;7.7935,-6.2576,0;3.4642,-4.7552,0;2.5985,-4.2547,0;4.33,-5.2557,0;1.7328,-3.7542,0;5.1957,-5.7561,0;16.2952,-14.3268,0;13.2412,-12.8928,0;12.9417,-14.6106,0;6.7536,-.2023,0;9.9914,-9.0241,0;3.2858,-.5036,0;9.3086,-7.1335,0;14.2679,-15.7225,0;11.6138,-13.494,0;13.6622,-19.146,0;.867,-3.2537,0;6.0615,-6.2566,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;15.2913,-18.5576,0;6.9283,-4.7571,0;9.3778,-12.4463,0;16.1192,-15.3112,0;16.4712,-13.3424,0;17.2796,-14.5027,0;-.4337,.2487,0;11.5005,-16.9886,0;.868,1.0079,0;11.637,-9.7595,0;-.4327,-1.2564,0;12.4696,-15.8444,0;12.0107,-18.404,0;12.1514,-11.1679,0;9.1921,-10.6452,0;14.4584,-17.5199,0;14.5525,-12.6922,0;16.1406,-20.9089,0;16.293,-20.0564,0;14.664,-20.6448,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;9.0062,-9.3508,0;8.514,-8.9368,0;11.0721,-8.013,0;10.9579,-8.6459,0;8.232,-8.1552,0;8.3432,-7.5228,0;10.3,-6.8162,0;10.7896,-7.2315,0;4.9495,-.996,0;10.1888,-13.2158,0;9.2488,-13.5569,0;9.8893,-13.8564,0;8.0438,-5.8247,0;7.5433,-6.6905,0;3.7145,-4.3223,0;3.214,-5.188,0;2.3483,-4.6875,0;2.8487,-3.8218,0;4.5802,-4.8228,0;4.0797,-5.6885,0;1.4825,-4.1871,0;1.983,-3.3213,0;5.446,-5.3233,0;4.9455,-6.189,0;7.2238,-.3724,0;14.7603,-15.8098,0;11.2931,-13.8776,0;13.3399,-19.5283,0;.4339,-3.5035,0;6.0612,-6.7566,0;9.4817,-6.6644,0;
Duplicates	CHEMBL5185559_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p7.sdf