CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186168 (2527993)

Formula C₂₁H₁₈N₈O₅S

MW 494.48

InChIKey XECBFIUOZGLOED-POTTTZBZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.62

logP 4.6

PSA 216.59

MR 125.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.65586

PM7_Total_Energy_ev -5963.70911

PM7_Electronic_Energy_ev -47529.61211

PM7_Dipole_Debye 4.74575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 476.33

PM7_COSMO_Volue_cubic_ang 526.82

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 3.3352443568038987

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

SMILES c1cc(ccc1c2cc(cnc2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N

Canonical_SMILES OC(=O)c1cncc(c1)c1ccc(cc1)NC(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C21H18N8O5S/c22-19-27-20(25-15-5-7-17(8-6-15)35(23,33)34)28-29(19)21(32)26-16-3-1-12(2-4-16)13-9-14(18(30)31)11-24-10-13/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28)/f/h25-26,30H,22-23H2

InChI_3D 1S/C21H18N8O5S/c22-19-27-20(25-15-5-7-17(8-6-15)35(23,33)34)28-29(19)21(32)26-16-3-1-12(2-4-16)13-9-14(18(30)31)11-24-10-13/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,19,18,21,26,27,22,28,29,23,24,25,30,34,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(30,31)(33,34)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,19,18,21,26,27,22,28,29,23,24,25,34,30,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(33,34)/CRV:35.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s9d11;s5d6;s3d4;s7d8;;;s14;;d10s11;s18d19;d18;s19s21s24;s19;;s15s18;s16s21;d20;d21;;;s20;s17s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s27;s28;s29;s34;/rC:-2.5981,.4975,0;-1.7284,-1.0038,0;-3.4679,-.0063,0;-2.5982,-1.5076,0;-10.229,-2.4655,0;-8.8211,-3.4794,0;-10.8165,-3.2812,0;-9.4086,-4.2951,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-9.2344,-2.5688,0;-3.4724,-1.0115,0;-10.4092,-4.2001,0;-7.655,-1.8577,0;-6.1748,-2.5101,0;1.7328,-.0038,0;-5.2044,-1.014,0;0,2.0104,0;-7.1517,-2.7235,0;-6.9889,-1.1097,0;-6.0697,-1.5153,0;-5.4299,-3.1773,0;-11.578,-5.8231,0;-8.65,-1.7573,0;-4.3377,-1.5127,0;1.7313,-1.0038,0;-5.2059,-.014,0;-11.8051,-4.4272,0;-10.1821,-5.596,0;2.5995,.495,0;-10.9936,-5.0116,0;-2.5981,.9975,0;-1.2947,-1.2525,0;-3.9006,.2443,0;-2.596,-2.0076,0;-10.4337,-2.0093,0;-8.3236,-3.5289,0;-11.3138,-3.2295,0;-9.2019,-4.7504,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5326,-3.6667,0;-4.9548,-3.0216,0;-12.0755,-5.7729,0;-11.3727,-6.279,0;-8.8552,-1.3014,0;-4.337,-2.0127,0;3.0322,.2444,0;

Duplicates CHEMBL5186168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186168.sdf

Formula	C₂₁H₁₈N₈O₅S
MW	494.48
InChIKey	XECBFIUOZGLOED-POTTTZBZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.62
logP	4.6
PSA	216.59
MR	125.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.65586
PM7_Total_Energy_ev	-5963.70911
PM7_Electronic_Energy_ev	-47529.61211
PM7_Dipole_Debye	4.74575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	476.33
PM7_COSMO_Volue_cubic_ang	526.82
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	3.3352443568038987
OPENEYE_Name	5-[4-[[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbonyl]amino]phenyl]pyridine-3-carboxylic acid
SMILES	c1cc(ccc1c2cc(cnc2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N
Canonical_SMILES	OC(=O)c1cncc(c1)c1ccc(cc1)NC(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C21H18N8O5S/c22-19-27-20(25-15-5-7-17(8-6-15)35(23,33)34)28-29(19)21(32)26-16-3-1-12(2-4-16)13-9-14(18(30)31)11-24-10-13/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28)/f/h25-26,30H,22-23H2
InChI_3D	1S/C21H18N8O5S/c22-19-27-20(25-15-5-7-17(8-6-15)35(23,33)34)28-29(19)21(32)26-16-3-1-12(2-4-16)13-9-14(18(30)31)11-24-10-13/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,19,18,21,26,27,22,28,29,23,24,25,30,34,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(30,31)(33,34)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,19,18,21,26,27,22,28,29,23,24,25,34,30,31,32,33,35/E:(1,2)(3,4)(5,6)(7,8)(33,34)/CRV:35.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s9d11;s5d6;s3d4;s7d8;;;s14;;d10s11;s18d19;d18;s19s21s24;s19;;s15s18;s16s21;d20;d21;;;s20;s17s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s27;s28;s29;s34;/rC:-2.5981,.4975,0;-1.7284,-1.0038,0;-3.4679,-.0063,0;-2.5982,-1.5076,0;-10.229,-2.4655,0;-8.8211,-3.4794,0;-10.8165,-3.2812,0;-9.4086,-4.2951,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-9.2344,-2.5688,0;-3.4724,-1.0115,0;-10.4092,-4.2001,0;-7.655,-1.8577,0;-6.1748,-2.5101,0;1.7328,-.0038,0;-5.2044,-1.014,0;0,2.0104,0;-7.1517,-2.7235,0;-6.9889,-1.1097,0;-6.0697,-1.5153,0;-5.4299,-3.1773,0;-11.578,-5.8231,0;-8.65,-1.7573,0;-4.3377,-1.5127,0;1.7313,-1.0038,0;-5.2059,-.014,0;-11.8051,-4.4272,0;-10.1821,-5.596,0;2.5995,.495,0;-10.9936,-5.0116,0;-2.5981,.9975,0;-1.2947,-1.2525,0;-3.9006,.2443,0;-2.596,-2.0076,0;-10.4337,-2.0093,0;-8.3236,-3.5289,0;-11.3138,-3.2295,0;-9.2019,-4.7504,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5326,-3.6667,0;-4.9548,-3.0216,0;-12.0755,-5.7729,0;-11.3727,-6.279,0;-8.8552,-1.3014,0;-4.337,-2.0127,0;3.0322,.2444,0;
Duplicates	CHEMBL5186168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186168.sdf