CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192981 (2535433)

Formula C₁₉H₁₈N₆O₄

MW 394.39

InChIKey RVYNTQGHLNCVNW-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.2651

PSA 141.23

MR 105.016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.96014

PM7_Total_Energy_ev -4873.78995

PM7_Electronic_Energy_ev -36701.94987

PM7_Dipole_Debye 3.97622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 407.92

PM7_COSMO_Volue_cubic_ang 443.79

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.133825493762994

OPENEYE_Name methyl 4-[[2-[5-amino-4-(phenylcarbamoyl)triazol-1-yl]acetyl]amino]benzoate

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

Canonical_SMILES COC(=O)c1ccc(cc1)NC(=O)Cn1nnc(c1N)C(=O)Nc1ccccc1

InChI 1/C19H18N6O4/c1-29-19(28)12-7-9-14(10-8-12)21-15(26)11-25-17(20)16(23-24-25)18(27)22-13-5-3-2-4-6-13/h2-10H,11,20H2,1H3,(H,21,26)(H,22,27)/f/h21-22H

InChI_3D 1S/C19H18N6O4/c1-29-19(28)12-7-9-14(10-8-12)21-15(26)11-25-17(20)16(23-24-25)18(27)22-13-5-3-2-4-6-13/h2-10H,11,20H2,1H3,(H,21,26)(H,22,27)

AuxInfo 1/1/N:18,1,2,3,6,7,4,5,8,9,19,10,11,12,17,13,14,16,15,23,25,24,20,21,22,28,27,26,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s10;s13;;;s17;s13;d20;s14s19s21;s14;s11s16;s12s17;d15;d16;d17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s23;s23;s24;s25;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;.4946,6.5555,0;-1.2404,6.5528,0;-1.7723,-2.4301,0;-.37,-3.4517,0;.4961,5.5503,0;-1.2388,5.5476,0;-.3736,7.0517,0;-.7722,-2.5306,0;-.3706,5.0413,0;;-.3065,.9518,0;-.3763,8.8017,0;-.5888,-.8082,0;.4977,3.5426,0;1.3557,8.8043,0;.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;-1.2431,9.3003,0;-1.5832,-.7024,0;1.363,4.0439,0;.4889,9.303,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;.9269,6.8068,0;-1.6734,6.8028,0;-1.9764,-1.9737,0;.1271,-3.5061,0;.9303,5.3022,0;-1.6722,5.2983,0;1.6051,9.2377,0;1.1064,8.3709,0;1.7891,8.555,0;.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;

Duplicates CHEMBL5192981

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192981.sdf

Formula	C₁₉H₁₈N₆O₄
MW	394.39
InChIKey	RVYNTQGHLNCVNW-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.2651
PSA	141.23
MR	105.016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.96014
PM7_Total_Energy_ev	-4873.78995
PM7_Electronic_Energy_ev	-36701.94987
PM7_Dipole_Debye	3.97622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	407.92
PM7_COSMO_Volue_cubic_ang	443.79
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.133825493762994
OPENEYE_Name	methyl 4-[[2-[5-amino-4-(phenylcarbamoyl)triazol-1-yl]acetyl]amino]benzoate
SMILES	c1ccc(cc1)NC(=O)c2c(n(nn2)CC(=O)Nc3ccc(cc3)C(=O)OC)N
Canonical_SMILES	COC(=O)c1ccc(cc1)NC(=O)Cn1nnc(c1N)C(=O)Nc1ccccc1
InChI	1/C19H18N6O4/c1-29-19(28)12-7-9-14(10-8-12)21-15(26)11-25-17(20)16(23-24-25)18(27)22-13-5-3-2-4-6-13/h2-10H,11,20H2,1H3,(H,21,26)(H,22,27)/f/h21-22H
InChI_3D	1S/C19H18N6O4/c1-29-19(28)12-7-9-14(10-8-12)21-15(26)11-25-17(20)16(23-24-25)18(27)22-13-5-3-2-4-6-13/h2-10H,11,20H2,1H3,(H,21,26)(H,22,27)
AuxInfo	1/1/N:18,1,2,3,6,7,4,5,8,9,19,10,11,12,17,13,14,16,15,23,25,24,20,21,22,28,27,26,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s10;s13;;;s17;s13;d20;s14s19s21;s14;s11s16;s12s17;d15;d16;d17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s23;s23;s24;s25;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;.4946,6.5555,0;-1.2404,6.5528,0;-1.7723,-2.4301,0;-.37,-3.4517,0;.4961,5.5503,0;-1.2388,5.5476,0;-.3736,7.0517,0;-.7722,-2.5306,0;-.3706,5.0413,0;;-.3065,.9518,0;-.3763,8.8017,0;-.5888,-.8082,0;.4977,3.5426,0;1.3557,8.8043,0;.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;-1.2431,9.3003,0;-1.5832,-.7024,0;1.363,4.0439,0;.4889,9.303,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;.9269,6.8068,0;-1.6734,6.8028,0;-1.9764,-1.9737,0;.1271,-3.5061,0;.9303,5.3022,0;-1.6722,5.2983,0;1.6051,9.2377,0;1.1064,8.3709,0;1.7891,8.555,0;.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;
Duplicates	CHEMBL5192981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192981.sdf