CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110496_t1 (11341)

Formula C₁₄H₁₁N₇O₃

MW 325.29

InChIKey BVDBYNRLGNPLRM-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 0.3282

PSA 120.06

MR 82.1172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.80185

PM7_Total_Energy_ev -4054.25993

PM7_Electronic_Energy_ev -27992.82124

PM7_Dipole_Debye 6.03058

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -2.059

PM7_COSMO_Area_square_ang 325.03

PM7_COSMO_Volue_cubic_ang 344.69

PM7_Electron_Affinity_ev 2.059

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -5.962

PM7_Electronigativity_ev 5.962

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 4.55360543171919

OPENEYE_Name ethyl 4-oxo-8-(1,2,4-triazol-4-yl)-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1cc(cc2c1[nH]c(=O)c3n2nc(n3)C(=O)OCC)n4cnnc4

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(cc1)n1cnnc1

InChI 1/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-4-3-8(20-6-15-16-7-20)5-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)/f/h17H

InChI_3D 1S/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-4-3-8(20-6-15-16-7-20)5-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)

AuxInfo 1/1/N:13,14,2,1,3,4,5,7,6,8,10,9,11,12,15,16,19,17,18,20,21,23,22,24/E:(6,7)(15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;;s9;s10;;s13;d4;d5s15;d9s10;d10;s6s11;s4s5s7;s8s9s18;d12;d11;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s19;/rC:.8679,-.4978,0;;.8679,1.5134,0;-.9763,2.4987,0;-1.7803,1.0949,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;4.8281,6.0608,0;4.3253,5.1964,0;-1.9564,2.7051,0;-2.4554,1.8332,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;2.6012,1.5124,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;-.6058,2.8343,0;-1.882,.6054,0;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;2.6037,-.9989,0;

Duplicates CHEMBL110496_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t1.sdf

Formula	C₁₄H₁₁N₇O₃
MW	325.29
InChIKey	BVDBYNRLGNPLRM-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	0.3282
PSA	120.06
MR	82.1172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.80185
PM7_Total_Energy_ev	-4054.25993
PM7_Electronic_Energy_ev	-27992.82124
PM7_Dipole_Debye	6.03058
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-2.059
PM7_COSMO_Area_square_ang	325.03
PM7_COSMO_Volue_cubic_ang	344.69
PM7_Electron_Affinity_ev	2.059
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-5.962
PM7_Electronigativity_ev	5.962
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	4.55360543171919
OPENEYE_Name	ethyl 4-oxo-8-(1,2,4-triazol-4-yl)-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1cc(cc2c1[nH]c(=O)c3n2nc(n3)C(=O)OCC)n4cnnc4
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(cc1)n1cnnc1
InChI	1/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-4-3-8(20-6-15-16-7-20)5-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)/f/h17H
InChI_3D	1S/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-4-3-8(20-6-15-16-7-20)5-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)
AuxInfo	1/1/N:13,14,2,1,3,4,5,7,6,8,10,9,11,12,15,16,19,17,18,20,21,23,22,24/E:(6,7)(15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;;s9;s10;;s13;d4;d5s15;d9s10;d10;s6s11;s4s5s7;s8s9s18;d12;d11;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s19;/rC:.8679,-.4978,0;;.8679,1.5134,0;-.9763,2.4987,0;-1.7803,1.0949,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;4.8281,6.0608,0;4.3253,5.1964,0;-1.9564,2.7051,0;-2.4554,1.8332,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;2.6012,1.5124,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;-.6058,2.8343,0;-1.882,.6054,0;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;2.6037,-.9989,0;
Duplicates	CHEMBL110496_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t1.sdf