CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105892_t0 (6147)

Formula C₁₂H₇N₇O₃

MW 297.23

InChIKey PFQDLXWHPUCZCH-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 0.262

PSA 131.32

MR 72.1873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.39591

PM7_Total_Energy_ev -3754.10785

PM7_Electronic_Energy_ev -24091.63686

PM7_Dipole_Debye 3.00837

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev -2.108

PM7_COSMO_Area_square_ang 284.28

PM7_COSMO_Volue_cubic_ang 302.05

PM7_Electron_Affinity_ev 2.108

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -6.164

PM7_Electronigativity_ev 6.164

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 4.683788954635109

OPENEYE_Name 4-hydroxy-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

SMILES c1cc2c(cc1n3cnnc3)nc(c4n2nc(n4)C(=O)O)O

Canonical_SMILES OC(=O)c1nn2c(n1)c(O)nc1c2ccc(c1)n1cnnc1

InChI 1/C12H7N7O3/c20-11-10-16-9(12(21)22)17-19(10)8-2-1-6(3-7(8)15-11)18-4-13-14-5-18/h1-5H,(H,15,20)(H,21,22)/f/h20-21H

InChI_3D 1S/C12H7N7O3/c20-11-10-16-9(12(21)22)17-19(10)8-2-1-6(3-7(8)15-11)18-4-13-14-5-18/h1-5H,(H,15,20)(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,10,9,11,12,13,14,17,15,16,18,19,21,20,22/E:(4,5)(13,14)(21,22)/F:1,2,3,4,5,7,6,8,10,9,11,12,13,14,17,15,16,18,19,21,22,20/E:(4,5)(13,14)/rA:29nCCCCCCCCCCCCNNNNNNNOOOHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;;;s9;s10;d4;d5s13;d9s10;d10;s6d11;s4s5s7;s8s9s16;d12;s11;s12;s1;s2;s3;s4;s5;s21;s22;/rC:0,1.0056,0;.8679,1.5134,0;.8679,-.4978,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;-2.4513,-.8409,0;-1.947,-1.7097,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8653,-.5012,0;2.6012,1.5124,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.4337,1.2543,0;.8679,2.0134,0;.8677,-.9978,0;-1.886,.3925,0;-.5971,-1.8291,0;4.7739,-.2474,0;4.0739,4.7642,0;

Duplicates CHEMBL105892_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t0.sdf

Formula	C₁₂H₇N₇O₃
MW	297.23
InChIKey	PFQDLXWHPUCZCH-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	0.262
PSA	131.32
MR	72.1873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.39591
PM7_Total_Energy_ev	-3754.10785
PM7_Electronic_Energy_ev	-24091.63686
PM7_Dipole_Debye	3.00837
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	-2.108
PM7_COSMO_Area_square_ang	284.28
PM7_COSMO_Volue_cubic_ang	302.05
PM7_Electron_Affinity_ev	2.108
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-6.164
PM7_Electronigativity_ev	6.164
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	4.683788954635109
OPENEYE_Name	4-hydroxy-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILES	c1cc2c(cc1n3cnnc3)nc(c4n2nc(n4)C(=O)O)O
Canonical_SMILES	OC(=O)c1nn2c(n1)c(O)nc1c2ccc(c1)n1cnnc1
InChI	1/C12H7N7O3/c20-11-10-16-9(12(21)22)17-19(10)8-2-1-6(3-7(8)15-11)18-4-13-14-5-18/h1-5H,(H,15,20)(H,21,22)/f/h20-21H
InChI_3D	1S/C12H7N7O3/c20-11-10-16-9(12(21)22)17-19(10)8-2-1-6(3-7(8)15-11)18-4-13-14-5-18/h1-5H,(H,15,20)(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,10,9,11,12,13,14,17,15,16,18,19,21,20,22/E:(4,5)(13,14)(21,22)/F:1,2,3,4,5,7,6,8,10,9,11,12,13,14,17,15,16,18,19,21,22,20/E:(4,5)(13,14)/rA:29nCCCCCCCCCCCCNNNNNNNOOOHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;;;s9;s10;d4;d5s13;d9s10;d10;s6d11;s4s5s7;s8s9s16;d12;s11;s12;s1;s2;s3;s4;s5;s21;s22;/rC:0,1.0056,0;.8679,1.5134,0;.8679,-.4978,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;-2.4513,-.8409,0;-1.947,-1.7097,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8653,-.5012,0;2.6012,1.5124,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.4337,1.2543,0;.8679,2.0134,0;.8677,-.9978,0;-1.886,.3925,0;-.5971,-1.8291,0;4.7739,-.2474,0;4.0739,4.7642,0;
Duplicates	CHEMBL105892_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t0.sdf