CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110496_t0 (11340)

Formula C₁₄H₁₁N₇O₃

MW 325.29

InChIKey BVDBYNRLGNPLRM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.7405

PSA 120.32

MR 81.3145

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.67218

PM7_Total_Energy_ev -4053.74597

PM7_Electronic_Energy_ev -27975.631

PM7_Dipole_Debye 6.92598

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev -1.943

PM7_COSMO_Area_square_ang 324.99

PM7_COSMO_Volue_cubic_ang 343.63

PM7_Electron_Affinity_ev 1.943

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.9635

PM7_Electronigativity_ev 5.9635

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 4.422749937818679

OPENEYE_Name ethyl 4-hydroxy-8-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1cc(cc2c1nc(c3n2nc(n3)C(=O)OCC)O)n4cnnc4

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(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/h22H

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;s6d11;s4s5s7;s8s9s18;d12;s11;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s23;/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;4.7739,-.2474,0;

Duplicates CHEMBL110496_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t0.sdf

Formula	C₁₄H₁₁N₇O₃
MW	325.29
InChIKey	BVDBYNRLGNPLRM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.7405
PSA	120.32
MR	81.3145
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.67218
PM7_Total_Energy_ev	-4053.74597
PM7_Electronic_Energy_ev	-27975.631
PM7_Dipole_Debye	6.92598
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	-1.943
PM7_COSMO_Area_square_ang	324.99
PM7_COSMO_Volue_cubic_ang	343.63
PM7_Electron_Affinity_ev	1.943
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.9635
PM7_Electronigativity_ev	5.9635
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	4.422749937818679
OPENEYE_Name	ethyl 4-hydroxy-8-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1cc(cc2c1nc(c3n2nc(n3)C(=O)OCC)O)n4cnnc4
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(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/h22H
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;s6d11;s4s5s7;s8s9s18;d12;s11;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s23;/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;4.7739,-.2474,0;
Duplicates	CHEMBL110496_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110496_t0.sdf