CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194623 (2537253)

Formula C₂₂H₁₉N₇O₅S

MW 493.5

InChIKey XZCAFEORTLPEFE-BQIOCVJGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 2.08

logP 5.205

PSA 203.7

MR 128.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.14953

PM7_Total_Energy_ev -5914.01195

PM7_Electronic_Energy_ev -47120.06486

PM7_Dipole_Debye 5.23153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 480.02

PM7_COSMO_Volue_cubic_ang 532.22

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 3.202529063883618

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

SMILES c1cc(ccc1c2ccc(cc2)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N)C(=O)O

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

InChI 1/C22H19N7O5S/c23-20-27-21(25-16-9-11-18(12-10-16)35(24,33)34)28-29(20)22(32)26-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(30)31/h1-12H,(H,26,32)(H,30,31)(H2,24,33,34)(H3,23,25,27,28)/f/h25-26,30H,23-24H2

InChI_3D 1S/C22H19N7O5S/c23-20-27-21(25-16-9-11-18(12-10-16)35(24,33)34)28-29(20)22(32)26-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(30)31/h1-12H,(H,26,32)(H,30,31)(H2,24,33,34)(H3,23,25,27,28)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16,17,18,21,20,19,22,26,27,28,29,23,24,25,30,34,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(30,31)(33,34)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16,17,18,21,20,19,22,26,27,28,29,23,24,25,34,30,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4s13;s5d6;s9d10;s7d8;s11d12;;;s15;;s19d20;d19;s20s22s24;s20;;s16s19;s17s22;d21;d22;;;s21;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s29;s34;/rC:-2.2434,7.5478,0;-.5084,7.5505,0;-.5054,5.5555,0;-2.2404,5.5528,0;-2.2449,8.553,0;-.5099,8.5557,0;-.5038,4.5503,0;-2.2388,4.5476,0;.7681,-2.5308,0;-.816,-1.8232,0;.3582,-3.4486,0;-1.226,-2.741,0;-1.3751,7.0517,0;-1.3736,6.0517,0;-1.3782,9.0621,0;.179,-1.7228,0;-1.3705,4.0413,0;-.6409,-3.5584,0;;-1.308,.9518,0;-1.3797,10.0621,0;-.5022,2.5426,0;-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;-.5145,10.5634,0;.363,3.0439,0;-.1357,-4.8793,0;-1.9618,-4.0636,0;-2.2465,10.5607,0;-1.0488,-4.4714,0;-2.6757,7.2966,0;-.0754,7.3005,0;-.0731,5.8068,0;-2.6734,5.8028,0;-2.6791,8.8011,0;-.0766,8.8051,0;-.0697,4.3022,0;-2.6722,4.2983,0;1.2654,-2.4784,0;-1.1088,-1.4179,0;.6528,-3.8526,0;-1.7234,-2.7912,0;-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;-2.2473,11.0607,0;

Duplicates CHEMBL5194623

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194623.sdf

Formula	C₂₂H₁₉N₇O₅S
MW	493.5
InChIKey	XZCAFEORTLPEFE-BQIOCVJGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	2.08
logP	5.205
PSA	203.7
MR	128.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.14953
PM7_Total_Energy_ev	-5914.01195
PM7_Electronic_Energy_ev	-47120.06486
PM7_Dipole_Debye	5.23153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	480.02
PM7_COSMO_Volue_cubic_ang	532.22
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	3.202529063883618
OPENEYE_Name	4-[4-[[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbonyl]amino]phenyl]benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccc(cc1)NC(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C22H19N7O5S/c23-20-27-21(25-16-9-11-18(12-10-16)35(24,33)34)28-29(20)22(32)26-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(30)31/h1-12H,(H,26,32)(H,30,31)(H2,24,33,34)(H3,23,25,27,28)/f/h25-26,30H,23-24H2
InChI_3D	1S/C22H19N7O5S/c23-20-27-21(25-16-9-11-18(12-10-16)35(24,33)34)28-29(20)22(32)26-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(30)31/h1-12H,(H,26,32)(H,30,31)(H2,24,33,34)(H3,23,25,27,28)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16,17,18,21,20,19,22,26,27,28,29,23,24,25,30,34,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(30,31)(33,34)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16,17,18,21,20,19,22,26,27,28,29,23,24,25,34,30,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4s13;s5d6;s9d10;s7d8;s11d12;;;s15;;s19d20;d19;s20s22s24;s20;;s16s19;s17s22;d21;d22;;;s21;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s29;s34;/rC:-2.2434,7.5478,0;-.5084,7.5505,0;-.5054,5.5555,0;-2.2404,5.5528,0;-2.2449,8.553,0;-.5099,8.5557,0;-.5038,4.5503,0;-2.2388,4.5476,0;.7681,-2.5308,0;-.816,-1.8232,0;.3582,-3.4486,0;-1.226,-2.741,0;-1.3751,7.0517,0;-1.3736,6.0517,0;-1.3782,9.0621,0;.179,-1.7228,0;-1.3705,4.0413,0;-.6409,-3.5584,0;;-1.308,.9518,0;-1.3797,10.0621,0;-.5022,2.5426,0;-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;-.5145,10.5634,0;.363,3.0439,0;-.1357,-4.8793,0;-1.9618,-4.0636,0;-2.2465,10.5607,0;-1.0488,-4.4714,0;-2.6757,7.2966,0;-.0754,7.3005,0;-.0731,5.8068,0;-2.6734,5.8028,0;-2.6791,8.8011,0;-.0766,8.8051,0;-.0697,4.3022,0;-2.6722,4.2983,0;1.2654,-2.4784,0;-1.1088,-1.4179,0;.6528,-3.8526,0;-1.7234,-2.7912,0;-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;-2.2473,11.0607,0;
Duplicates	CHEMBL5194623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194623.sdf