CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191140 (2533430)

Formula C₂₉H₂₅N₇O₆S

MW 599.62

InChIKey KMNBCUUTUMNJGS-HENLRZIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.63

logP 6.784

PSA 212.93

MR 159.017

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.52184

PM7_Total_Energy_ev -7149.38925

PM7_Electronic_Energy_ev -63139.95922

PM7_Dipole_Debye 4.34819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 582.32

PM7_COSMO_Volue_cubic_ang 660.25

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.087620526183599

OPENEYE_Name 5-[4-[[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbonyl]amino]phenyl]-2-benzyloxy-benzoic acid

SMILES c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC(=O)n4c(nc(n4)Nc5ccc(cc5)S(=O)(=O)N)N

Canonical_SMILES OC(=O)c1cc(ccc1OCc1ccccc1)c1ccc(cc1)NC(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35)/f/h32-33,37H,30-31H2

InChI_3D 1S/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,10,11,12,14,15,13,16,29,20,17,18,21,22,24,19,23,27,26,25,28,33,34,35,36,30,31,32,37,41,38,39,40,42,43/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(37,38)(40,41)/F:1,2,3,7,8,4,5,6,9,10,11,12,14,15,13,16,29,20,17,18,21,22,24,19,23,27,26,25,28,33,34,35,36,30,31,32,41,37,38,39,40,42,43/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(40,41)/CRV:43.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;;;d6;d11;s12;;s4d5;s6d16s17;s16;d7s8;s11d12;s9d10;s13d19;s14d15;;;s19;;s20;s25d26;d25;s26s28s31;s26;;s21s25;s22s28;d27;d28;;;s27;s23s29;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s33;s33;s34;s34;s35;s36;s41;/rC:-4.8559,12.062,0;-3.9921,12.5658,0;-4.8573,11.0619,0;-.5054,5.5555,0;-2.2404,5.5528,0;-2.2434,7.5478,0;-3.1208,12.0645,0;-3.986,10.5607,0;-.5038,4.5503,0;-2.2388,4.5476,0;.7681,-2.5308,0;-.816,-1.8232,0;-2.2449,8.553,0;.3582,-3.4486,0;-1.226,-2.741,0;-.5084,7.5505,0;-1.3736,6.0517,0;-1.3751,7.0517,0;-.5099,8.5557,0;-3.1133,11.0594,0;.179,-1.7228,0;-1.3705,4.0413,0;-1.3782,9.0621,0;-.6409,-3.5584,0;;-1.308,.9518,0;.3568,9.0545,0;-.5022,2.5426,0;-2.2465,10.5607,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.4566,-5.3845,0;.5868,-.8097,0;-1.369,3.0413,0;1.2221,8.5532,0;.363,3.0439,0;-.1357,-4.8793,0;-1.9618,-4.0636,0;.3582,10.0545,0;-1.3797,10.0621,0;-1.0488,-4.4714,0;-5.2893,12.3113,0;-3.9936,13.0658,0;-5.2903,10.8119,0;-.0731,5.8068,0;-2.6734,5.8028,0;-2.6757,7.2966,0;-2.6889,12.3165,0;-3.9867,10.0607,0;-.0697,4.3022,0;-2.6722,4.2983,0;1.2654,-2.4784,0;-1.1088,-1.4179,0;-2.6791,8.8011,0;.6528,-3.8526,0;-1.7234,-2.7912,0;-.0754,7.3005,0;-1.9972,10.9941,0;-2.4959,10.1273,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.1632,-5.7894,0;-1.9539,-5.4362,0;1.0841,-.7581,0;-1.8016,2.7906,0;.7916,10.3038,0;

Duplicates CHEMBL5191140

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191140.sdf

Formula	C₂₉H₂₅N₇O₆S
MW	599.62
InChIKey	KMNBCUUTUMNJGS-HENLRZIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.63
logP	6.784
PSA	212.93
MR	159.017
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.52184
PM7_Total_Energy_ev	-7149.38925
PM7_Electronic_Energy_ev	-63139.95922
PM7_Dipole_Debye	4.34819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	582.32
PM7_COSMO_Volue_cubic_ang	660.25
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.087620526183599
OPENEYE_Name	5-[4-[[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbonyl]amino]phenyl]-2-benzyloxy-benzoic acid
SMILES	c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC(=O)n4c(nc(n4)Nc5ccc(cc5)S(=O)(=O)N)N
Canonical_SMILES	OC(=O)c1cc(ccc1OCc1ccccc1)c1ccc(cc1)NC(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35)/f/h32-33,37H,30-31H2
InChI_3D	1S/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,10,11,12,14,15,13,16,29,20,17,18,21,22,24,19,23,27,26,25,28,33,34,35,36,30,31,32,37,41,38,39,40,42,43/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(37,38)(40,41)/F:1,2,3,7,8,4,5,6,9,10,11,12,14,15,13,16,29,20,17,18,21,22,24,19,23,27,26,25,28,33,34,35,36,30,31,32,41,37,38,39,40,42,43/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(40,41)/CRV:43.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;;;d6;d11;s12;;s4d5;s6d16s17;s16;d7s8;s11d12;s9d10;s13d19;s14d15;;;s19;;s20;s25d26;d25;s26s28s31;s26;;s21s25;s22s28;d27;d28;;;s27;s23s29;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s33;s33;s34;s34;s35;s36;s41;/rC:-4.8559,12.062,0;-3.9921,12.5658,0;-4.8573,11.0619,0;-.5054,5.5555,0;-2.2404,5.5528,0;-2.2434,7.5478,0;-3.1208,12.0645,0;-3.986,10.5607,0;-.5038,4.5503,0;-2.2388,4.5476,0;.7681,-2.5308,0;-.816,-1.8232,0;-2.2449,8.553,0;.3582,-3.4486,0;-1.226,-2.741,0;-.5084,7.5505,0;-1.3736,6.0517,0;-1.3751,7.0517,0;-.5099,8.5557,0;-3.1133,11.0594,0;.179,-1.7228,0;-1.3705,4.0413,0;-1.3782,9.0621,0;-.6409,-3.5584,0;;-1.308,.9518,0;.3568,9.0545,0;-.5022,2.5426,0;-2.2465,10.5607,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.4566,-5.3845,0;.5868,-.8097,0;-1.369,3.0413,0;1.2221,8.5532,0;.363,3.0439,0;-.1357,-4.8793,0;-1.9618,-4.0636,0;.3582,10.0545,0;-1.3797,10.0621,0;-1.0488,-4.4714,0;-5.2893,12.3113,0;-3.9936,13.0658,0;-5.2903,10.8119,0;-.0731,5.8068,0;-2.6734,5.8028,0;-2.6757,7.2966,0;-2.6889,12.3165,0;-3.9867,10.0607,0;-.0697,4.3022,0;-2.6722,4.2983,0;1.2654,-2.4784,0;-1.1088,-1.4179,0;-2.6791,8.8011,0;.6528,-3.8526,0;-1.7234,-2.7912,0;-.0754,7.3005,0;-1.9972,10.9941,0;-2.4959,10.1273,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.1632,-5.7894,0;-1.9539,-5.4362,0;1.0841,-.7581,0;-1.8016,2.7906,0;.7916,10.3038,0;
Duplicates	CHEMBL5191140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191140.sdf