CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102845 (2953)

Formula C₃₆H₃₈N₆O₇S

MW 698.79

InChIKey JGNFJRHNVQMRAY-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.35

logP 7.8567

PSA 185.02

MR 188.061

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.51017

PM7_Total_Energy_ev -8293.71232

PM7_Electronic_Energy_ev -92902.32395

PM7_Dipole_Debye 8.70256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 628.64

PM7_COSMO_Volue_cubic_ang 840.26

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 3.308134597156398

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

SMILES c1cc(ccc1CN(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)Cc1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)CC(C)C

InChI 1/C36H38N6O7S/c1-5-49-36(46)33(18-23(2)3)42(22-26-6-10-27(11-7-26)39-40-28-12-15-34(43)30(19-28)35(44)45)50(47,48)29-13-8-25(9-14-29)21-41-24(4)38-31-20-37-17-16-32(31)41/h6-17,19-20,23,33,43H,5,18,21-22H2,1-4H3,(H,44,45)/f/h44H

InChI_3D 1S/C36H38N6O7S/c1-5-49-36(46)33(18-23(2)3)42(22-26-6-10-27(11-7-26)39-40-28-12-15-34(43)30(19-28)35(44)45)50(47,48)29-13-8-25(9-14-29)21-41-24(4)38-31-20-37-17-16-32(31)41/h6-17,19-20,23,33,43H,5,18,21-22H2,1-4H3,(H,44,45)/b40-39-/t33-/m0/s1

AuxInfo 1/1/N:28,29,30,27,34,1,2,3,4,5,6,7,9,10,8,11,13,33,12,14,31,32,36,24,16,17,19,20,23,15,18,21,35,22,25,26,37,38,39,40,41,42,47,43,48,44,45,46,49,50/E:(2,3)(6,7)(8,9)(10,11)(13,14)(44,45)(47,48)/F:28,29,30,27,34,1,2,3,4,5,6,7,9,10,8,11,13,33,12,14,31,32,36,24,16,17,19,20,23,15,18,21,35,22,25,26,37,38,39,40,41,42,47,48,43,44,45,46,49,50/E:(2,3)(6,7)(8,9)(10,11)(13,14)(47,48)/CRV:50.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;;d11;;s12;s3d4;s1d2;s14;s5d6;s7d12;s11d18;s8d15;s9d10;;s15;;s24;;;;s16;s17;;s28;s26s33;s29s30s33;s13d14;s18d24;s19;s20w39;s21s24s31;s32s35;d25;d26;;;s22;s25;s26s34;s23s42d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s47;s48;/rC:2.2355,7.3028,0;3.5249,8.4637,0;2.6406,2.9543,0;4.2907,2.4181,0;1.5629,8.0498,0;2.8523,9.2107,0;-1.426,10.0753,0;-2.0986,10.8223,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;-.1366,11.2362,0;;.868,-1.5037,0;-.8092,11.9832,0;3.3119,2.2131,0;3.2131,7.5135,0;1.736,-1.0071,0;1.8679,9.0076,0;-.4484,10.286,0;1.736,0,0;-1.7936,11.7801,0;3.9332,4.1251,0;3.2858,-.5036,0;-.4973,12.9334,0;5.3216,7.2132,0;4.2858,-.5035,0;5.649,9.8386,0;7.6937,5.6726,0;8.4639,6.8587,0;3.0029,1.262,0;3.8822,6.7703,0;6.5076,6.4429,0;5.8569,8.8605,0;5.5295,6.235,0;7.4858,6.6508,0;0,-1.0058,0;2.6938,-1.3184,0;1.1988,9.7507,0;.2207,9.5429,0;2.6938,.311,0;4.5513,6.0272,0;.4814,13.1384,0;4.3705,7.5222,0;3.2912,5.3852,0;5.1933,4.7671,0;-2.4627,12.5233,0;-1.1642,13.6785,0;6.0648,7.8823,0;4.2423,5.0761,0;2.0817,6.827,0;4.0142,8.5669,0;2.1517,2.8497,0;4.6247,2.0461,0;1.0742,7.9444,0;3.0083,9.6858,0;-1.5798,9.5996,0;-2.5874,10.717,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;.3526,11.3394,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.1381,9.9426,0;5.1599,9.7347,0;5.5451,10.3277,0;8.1827,5.7766,0;7.2046,5.5687,0;7.7976,5.1836,0;8.36,7.3478,0;8.5679,6.3696,0;8.953,6.9626,0;3.4784,1.1075,0;2.5273,1.4166,0;4.2538,7.1049,0;3.5106,6.4358,0;6.4037,6.932,0;6.6116,5.9538,0;5.3678,8.7565,0;6.346,8.9644,0;5.6334,5.746,0;7.3818,7.1399,0;-2.9518,12.4193,0;-1.0083,14.1536,0;

Duplicates CHEMBL102845

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102845.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102845.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102845.sdf

Formula	C₃₆H₃₈N₆O₇S
MW	698.79
InChIKey	JGNFJRHNVQMRAY-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.35
logP	7.8567
PSA	185.02
MR	188.061
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.51017
PM7_Total_Energy_ev	-8293.71232
PM7_Electronic_Energy_ev	-92902.32395
PM7_Dipole_Debye	8.70256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	628.64
PM7_COSMO_Volue_cubic_ang	840.26
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	3.308134597156398
OPENEYE_Name	5-[(~{Z})-[4-[[[(1~{S})-1-ethoxycarbonyl-3-methyl-butyl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-amino]methyl]phenyl]azo]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1CN(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)Cc1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)CC(C)C
InChI	1/C36H38N6O7S/c1-5-49-36(46)33(18-23(2)3)42(22-26-6-10-27(11-7-26)39-40-28-12-15-34(43)30(19-28)35(44)45)50(47,48)29-13-8-25(9-14-29)21-41-24(4)38-31-20-37-17-16-32(31)41/h6-17,19-20,23,33,43H,5,18,21-22H2,1-4H3,(H,44,45)/f/h44H
InChI_3D	1S/C36H38N6O7S/c1-5-49-36(46)33(18-23(2)3)42(22-26-6-10-27(11-7-26)39-40-28-12-15-34(43)30(19-28)35(44)45)50(47,48)29-13-8-25(9-14-29)21-41-24(4)38-31-20-37-17-16-32(31)41/h6-17,19-20,23,33,43H,5,18,21-22H2,1-4H3,(H,44,45)/b40-39-/t33-/m0/s1
AuxInfo	1/1/N:28,29,30,27,34,1,2,3,4,5,6,7,9,10,8,11,13,33,12,14,31,32,36,24,16,17,19,20,23,15,18,21,35,22,25,26,37,38,39,40,41,42,47,43,48,44,45,46,49,50/E:(2,3)(6,7)(8,9)(10,11)(13,14)(44,45)(47,48)/F:28,29,30,27,34,1,2,3,4,5,6,7,9,10,8,11,13,33,12,14,31,32,36,24,16,17,19,20,23,15,18,21,35,22,25,26,37,38,39,40,41,42,47,48,43,44,45,46,49,50/E:(2,3)(6,7)(8,9)(10,11)(13,14)(47,48)/CRV:50.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;;d11;;s12;s3d4;s1d2;s14;s5d6;s7d12;s11d18;s8d15;s9d10;;s15;;s24;;;;s16;s17;;s28;s26s33;s29s30s33;s13d14;s18d24;s19;s20w39;s21s24s31;s32s35;d25;d26;;;s22;s25;s26s34;s23s42d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s47;s48;/rC:2.2355,7.3028,0;3.5249,8.4637,0;2.6406,2.9543,0;4.2907,2.4181,0;1.5629,8.0498,0;2.8523,9.2107,0;-1.426,10.0753,0;-2.0986,10.8223,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;-.1366,11.2362,0;;.868,-1.5037,0;-.8092,11.9832,0;3.3119,2.2131,0;3.2131,7.5135,0;1.736,-1.0071,0;1.8679,9.0076,0;-.4484,10.286,0;1.736,0,0;-1.7936,11.7801,0;3.9332,4.1251,0;3.2858,-.5036,0;-.4973,12.9334,0;5.3216,7.2132,0;4.2858,-.5035,0;5.649,9.8386,0;7.6937,5.6726,0;8.4639,6.8587,0;3.0029,1.262,0;3.8822,6.7703,0;6.5076,6.4429,0;5.8569,8.8605,0;5.5295,6.235,0;7.4858,6.6508,0;0,-1.0058,0;2.6938,-1.3184,0;1.1988,9.7507,0;.2207,9.5429,0;2.6938,.311,0;4.5513,6.0272,0;.4814,13.1384,0;4.3705,7.5222,0;3.2912,5.3852,0;5.1933,4.7671,0;-2.4627,12.5233,0;-1.1642,13.6785,0;6.0648,7.8823,0;4.2423,5.0761,0;2.0817,6.827,0;4.0142,8.5669,0;2.1517,2.8497,0;4.6247,2.0461,0;1.0742,7.9444,0;3.0083,9.6858,0;-1.5798,9.5996,0;-2.5874,10.717,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;.3526,11.3394,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.1381,9.9426,0;5.1599,9.7347,0;5.5451,10.3277,0;8.1827,5.7766,0;7.2046,5.5687,0;7.7976,5.1836,0;8.36,7.3478,0;8.5679,6.3696,0;8.953,6.9626,0;3.4784,1.1075,0;2.5273,1.4166,0;4.2538,7.1049,0;3.5106,6.4358,0;6.4037,6.932,0;6.6116,5.9538,0;5.3678,8.7565,0;6.346,8.9644,0;5.6334,5.746,0;7.3818,7.1399,0;-2.9518,12.4193,0;-1.0083,14.1536,0;
Duplicates	CHEMBL102845
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102845.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102845.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102845.sdf