CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196382 (2539168)

Formula C₁₇H₁₆N₆O₃

MW 352.35

InChIKey LSQXTIZPHFFWHW-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 2.1841

PSA 135.16

MR 95.7593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.66304

PM7_Total_Energy_ev -4305.76079

PM7_Electronic_Energy_ev -31300.79874

PM7_Dipole_Debye 3.79305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 365.19

PM7_COSMO_Volue_cubic_ang 398.43

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.7166736007924714

OPENEYE_Name 5-amino-1-[2-(4-hydroxyanilino)-2-oxo-ethyl]-~{N}-phenyl-triazole-4-carboxamide

SMILES c1ccc(cc1)NC(=O)c2c(n(nn2)CC(=O)Nc3ccc(cc3)O)N

Canonical_SMILES O=C(Cn1nnc(c1N)C(=O)Nc1ccccc1)Nc1ccc(cc1)O

InChI 1/C17H16N6O3/c18-16-15(17(26)20-11-4-2-1-3-5-11)21-22-23(16)10-14(25)19-12-6-8-13(24)9-7-12/h1-9,24H,10,18H2,(H,19,25)(H,20,26)/f/h19-20H

InChI_3D 1S/C17H16N6O3/c18-16-15(17(26)20-11-4-2-1-3-5-11)21-22-23(16)10-14(25)19-12-6-8-13(24)9-7-12/h1-9,24H,10,18H2,(H,19,25)(H,20,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,17,10,11,12,16,13,14,15,21,23,22,18,19,20,26,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s13;;s16;s13;d18;s14s17s19;s14;s10s15;s11s16;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;s21;s22;s23;s26;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-1.2388,5.5374,0;.4962,5.5401,0;-1.2404,6.5426,0;.4946,6.5453,0;-.7722,-2.5306,0;-.3706,5.0413,0;-.3736,7.0517,0;;-.3065,.9518,0;-.5888,-.8082,0;.4977,3.5426,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.369,4.0413,0;-1.5832,-.7024,0;1.363,4.0439,0;-.3752,8.0517,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.6711,5.2862,0;.9292,5.2901,0;-1.6745,6.7907,0;.928,6.7947,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;-.8017,3.7906,0;-.8086,8.301,0;

Duplicates CHEMBL5196382

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196382.sdf

Formula	C₁₇H₁₆N₆O₃
MW	352.35
InChIKey	LSQXTIZPHFFWHW-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	2.1841
PSA	135.16
MR	95.7593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.66304
PM7_Total_Energy_ev	-4305.76079
PM7_Electronic_Energy_ev	-31300.79874
PM7_Dipole_Debye	3.79305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	365.19
PM7_COSMO_Volue_cubic_ang	398.43
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.7166736007924714
OPENEYE_Name	5-amino-1-[2-(4-hydroxyanilino)-2-oxo-ethyl]-~{N}-phenyl-triazole-4-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2c(n(nn2)CC(=O)Nc3ccc(cc3)O)N
Canonical_SMILES	O=C(Cn1nnc(c1N)C(=O)Nc1ccccc1)Nc1ccc(cc1)O
InChI	1/C17H16N6O3/c18-16-15(17(26)20-11-4-2-1-3-5-11)21-22-23(16)10-14(25)19-12-6-8-13(24)9-7-12/h1-9,24H,10,18H2,(H,19,25)(H,20,26)/f/h19-20H
InChI_3D	1S/C17H16N6O3/c18-16-15(17(26)20-11-4-2-1-3-5-11)21-22-23(16)10-14(25)19-12-6-8-13(24)9-7-12/h1-9,24H,10,18H2,(H,19,25)(H,20,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,17,10,11,12,16,13,14,15,21,23,22,18,19,20,26,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s13;;s16;s13;d18;s14s17s19;s14;s10s15;s11s16;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;s21;s22;s23;s26;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-1.2388,5.5374,0;.4962,5.5401,0;-1.2404,6.5426,0;.4946,6.5453,0;-.7722,-2.5306,0;-.3706,5.0413,0;-.3736,7.0517,0;;-.3065,.9518,0;-.5888,-.8082,0;.4977,3.5426,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.369,4.0413,0;-1.5832,-.7024,0;1.363,4.0439,0;-.3752,8.0517,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.6711,5.2862,0;.9292,5.2901,0;-1.6745,6.7907,0;.928,6.7947,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;-.8017,3.7906,0;-.8086,8.301,0;
Duplicates	CHEMBL5196382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196382.sdf