CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101689 (1813)

Formula C₃₆H₃₆N₆O₈S

MW 712.78

InChIKey DDVYQXBOBMFAKP-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 14

HB_Donor 2

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.63

logP 7.4969

PSA 202.09

MR 188.483

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.17556

PM7_Total_Energy_ev -8562.18188

PM7_Electronic_Energy_ev -97015.98192

PM7_Dipole_Debye 3.51764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 612.78

PM7_COSMO_Volue_cubic_ang 848.59

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 3.315758670863523

OPENEYE_Name 5-[(~{Z})-[4-[[(1~{S})-1-ethoxycarbonyl-3-methyl-butyl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-carbamoyl]phenyl]azo]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1C(=O)N(C(C(=O)OCC)CC(C)C)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N=Nc5ccc(c(c5)C(=O)O)O

Canonical_SMILES CCOC(=O)[C@@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C(=O)c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)CC(C)C

InChI 1/C36H36N6O8S/c1-5-50-36(47)32(18-22(2)3)42(34(44)25-8-10-26(11-9-25)39-40-27-12-15-33(43)29(19-27)35(45)46)51(48,49)28-13-6-24(7-14-28)21-41-23(4)38-30-20-37-17-16-31(30)41/h6-17,19-20,22,32,43H,5,18,21H2,1-4H3,(H,45,46)/f/h45H

InChI_3D 1S/C36H36N6O8S/c1-5-50-36(47)32(18-22(2)3)42(34(44)25-8-10-26(11-9-25)39-40-27-12-15-33(43)29(19-27)35(45)46)51(48,49)28-13-6-24(7-14-28)21-41-23(4)38-30-20-37-17-16-31(30)41/h6-17,19-20,22,32,43H,5,18,21H2,1-4H3,(H,45,46)/b40-39-/t32-/m0/s1

AuxInfo 1/1/N:29,30,31,28,34,3,4,1,2,5,6,7,9,10,8,11,13,33,12,14,32,36,24,17,15,19,20,23,16,18,21,35,22,25,26,27,37,38,39,40,41,42,48,43,44,49,45,46,47,50,51/E:(2,3)(6,7)(8,9)(10,11)(13,14)(45,46)(48,49)/F:29,30,31,28,34,3,4,1,2,5,6,7,9,10,8,11,13,33,12,14,32,36,24,17,15,19,20,23,16,18,21,35,22,25,26,27,37,38,39,40,41,42,48,43,49,44,45,46,47,50,51/E:(2,3)(6,7)(8,9)(10,11)(13,14)(48,49)/CRV:51.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;;d11;;s1d2;s12;s3d4;s14;s5d6;s7d12;s11d18;s8d16;s9d10;;s15;s16;;s24;;;;s17;;s29;s27s33;s30s31s33;s13d14;s18d24;s19;s20w39;s21s24s32;s25s35;d25;d26;d27;;;s22;s26;s27s34;s23s42d46d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s48;s49;/rC:1.7353,7.865,0;2.0959,6.1679,0;2.6406,2.9543,0;4.2907,2.4181,0;.752,7.656,0;1.1127,5.9589,0;-2.8566,7.7745,0;-3.8399,7.5655,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;-2.496,6.0774,0;;.868,-1.5037,0;2.4022,7.1198,0;-3.4792,5.8684,0;3.3119,2.2131,0;1.736,-1.0071,0;.4357,6.7019,0;-2.1897,7.0293,0;1.736,0,0;-4.1562,6.6114,0;3.9332,4.1251,0;3.2858,-.5036,0;4.114,7.4836,0;-3.7855,4.9164,0;6.7394,7.1562,0;4.2858,-.5035,0;9.3648,6.8288,0;6.3237,9.1125,0;5.1376,9.8828,0;3.0029,1.262,0;5.5534,7.9265,0;8.3867,6.6209,0;5.7613,6.9483,0;5.3455,8.9046,0;0,-1.0058,0;2.6938,-1.3184,0;-.5424,6.494,0;-1.2115,7.2372,0;2.6938,.311,0;4.7831,6.7404,0;4.423,8.4347,0;-3.1142,4.1753,0;7.0485,8.1073,0;3.523,6.0985,0;5.4251,5.4804,0;-5.1343,6.4035,0;-4.763,4.7057,0;7.4085,6.413,0;4.4741,5.7894,0;1.8905,8.3403,0;2.431,5.7968,0;2.1517,2.8497,0;4.6247,2.0461,0;.4186,8.0286,0;.9596,5.4829,0;-2.7014,8.2498,0;-4.1733,7.9381,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;-2.1609,5.7063,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;9.4688,6.3397,0;9.2609,7.3179,0;9.8539,6.9327,0;6.4276,8.6234,0;6.2197,9.6016,0;6.8127,9.2165,0;5.6267,9.9867,0;4.6485,9.7789,0;5.0337,10.3719,0;3.4784,1.1075,0;2.5273,1.4166,0;6.0425,8.0304,0;5.0643,7.8225,0;8.2827,7.11,0;8.4906,6.1318,0;5.8652,6.4592,0;4.8564,8.8007,0;-5.4689,6.7751,0;-4.9161,4.2297,0;

Duplicates CHEMBL101689

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101689.sdf

Formula	C₃₆H₃₆N₆O₈S
MW	712.78
InChIKey	DDVYQXBOBMFAKP-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	14
HB_Donor	2
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.63
logP	7.4969
PSA	202.09
MR	188.483
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.17556
PM7_Total_Energy_ev	-8562.18188
PM7_Electronic_Energy_ev	-97015.98192
PM7_Dipole_Debye	3.51764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	612.78
PM7_COSMO_Volue_cubic_ang	848.59
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	3.315758670863523
OPENEYE_Name	5-[(~{Z})-[4-[[(1~{S})-1-ethoxycarbonyl-3-methyl-butyl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-carbamoyl]phenyl]azo]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(=O)N(C(C(=O)OCC)CC(C)C)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N=Nc5ccc(c(c5)C(=O)O)O
Canonical_SMILES	CCOC(=O)[C@@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C(=O)c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)CC(C)C
InChI	1/C36H36N6O8S/c1-5-50-36(47)32(18-22(2)3)42(34(44)25-8-10-26(11-9-25)39-40-27-12-15-33(43)29(19-27)35(45)46)51(48,49)28-13-6-24(7-14-28)21-41-23(4)38-30-20-37-17-16-31(30)41/h6-17,19-20,22,32,43H,5,18,21H2,1-4H3,(H,45,46)/f/h45H
InChI_3D	1S/C36H36N6O8S/c1-5-50-36(47)32(18-22(2)3)42(34(44)25-8-10-26(11-9-25)39-40-27-12-15-33(43)29(19-27)35(45)46)51(48,49)28-13-6-24(7-14-28)21-41-23(4)38-30-20-37-17-16-31(30)41/h6-17,19-20,22,32,43H,5,18,21H2,1-4H3,(H,45,46)/b40-39-/t32-/m0/s1
AuxInfo	1/1/N:29,30,31,28,34,3,4,1,2,5,6,7,9,10,8,11,13,33,12,14,32,36,24,17,15,19,20,23,16,18,21,35,22,25,26,27,37,38,39,40,41,42,48,43,44,49,45,46,47,50,51/E:(2,3)(6,7)(8,9)(10,11)(13,14)(45,46)(48,49)/F:29,30,31,28,34,3,4,1,2,5,6,7,9,10,8,11,13,33,12,14,32,36,24,17,15,19,20,23,16,18,21,35,22,25,26,27,37,38,39,40,41,42,48,43,49,44,45,46,47,50,51/E:(2,3)(6,7)(8,9)(10,11)(13,14)(48,49)/CRV:51.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;;d11;;s1d2;s12;s3d4;s14;s5d6;s7d12;s11d18;s8d16;s9d10;;s15;s16;;s24;;;;s17;;s29;s27s33;s30s31s33;s13d14;s18d24;s19;s20w39;s21s24s32;s25s35;d25;d26;d27;;;s22;s26;s27s34;s23s42d46d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s48;s49;/rC:1.7353,7.865,0;2.0959,6.1679,0;2.6406,2.9543,0;4.2907,2.4181,0;.752,7.656,0;1.1127,5.9589,0;-2.8566,7.7745,0;-3.8399,7.5655,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;-2.496,6.0774,0;;.868,-1.5037,0;2.4022,7.1198,0;-3.4792,5.8684,0;3.3119,2.2131,0;1.736,-1.0071,0;.4357,6.7019,0;-2.1897,7.0293,0;1.736,0,0;-4.1562,6.6114,0;3.9332,4.1251,0;3.2858,-.5036,0;4.114,7.4836,0;-3.7855,4.9164,0;6.7394,7.1562,0;4.2858,-.5035,0;9.3648,6.8288,0;6.3237,9.1125,0;5.1376,9.8828,0;3.0029,1.262,0;5.5534,7.9265,0;8.3867,6.6209,0;5.7613,6.9483,0;5.3455,8.9046,0;0,-1.0058,0;2.6938,-1.3184,0;-.5424,6.494,0;-1.2115,7.2372,0;2.6938,.311,0;4.7831,6.7404,0;4.423,8.4347,0;-3.1142,4.1753,0;7.0485,8.1073,0;3.523,6.0985,0;5.4251,5.4804,0;-5.1343,6.4035,0;-4.763,4.7057,0;7.4085,6.413,0;4.4741,5.7894,0;1.8905,8.3403,0;2.431,5.7968,0;2.1517,2.8497,0;4.6247,2.0461,0;.4186,8.0286,0;.9596,5.4829,0;-2.7014,8.2498,0;-4.1733,7.9381,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;-2.1609,5.7063,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;9.4688,6.3397,0;9.2609,7.3179,0;9.8539,6.9327,0;6.4276,8.6234,0;6.2197,9.6016,0;6.8127,9.2165,0;5.6267,9.9867,0;4.6485,9.7789,0;5.0337,10.3719,0;3.4784,1.1075,0;2.5273,1.4166,0;6.0425,8.0304,0;5.0643,7.8225,0;8.2827,7.11,0;8.4906,6.1318,0;5.8652,6.4592,0;4.8564,8.8007,0;-5.4689,6.7751,0;-4.9161,4.2297,0;
Duplicates	CHEMBL101689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101689.sdf