CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105892_t1 (6148)

Formula C₁₂H₆N₇O₃

MW 296.22

InChIKey PFQDLXWHPUCZCH-KPKXOLPXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP -0.1503

PSA 131.06

MR 72.99

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.19524

PM7_Total_Energy_ev -3743.09005

PM7_Electronic_Energy_ev -23688.30455

PM7_Dipole_Debye 19.82181

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.773

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 283.95

PM7_COSMO_Volue_cubic_ang 302.51

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 5.773

PM7_Energy_Gap_ev 6.209

PM7_Global_Hardness_ev 3.1045

PM7_Global_Softness_ev 0.3221130616846513

PM7_Chemical_Potential_ev -2.6685

PM7_Electronigativity_ev 2.6685

PM7_Back_Donation_Energy_ev -0.776125

PM7_Electrophilicity_ev 1.1468662022870026

OPENEYE_Name 4-oxo-7-(1,2,4-triazol-4-yl)-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1cc2c(cc1n3cnnc3)[nH]c(=O)c4n2nc(n4)C(=O)[O-]

Canonical_SMILES OC(=O)c1nn2c(n1)c(=O)[nH]c1c2ccc(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)/p-1/fC12H6N7O3/h15H/q-1

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:m/E:m/rA:28nCCCCCCCCCCCCNNNNNNNOOO-HHHHHH/rB:d1;;;;s3;s1d3;s2d6;;;s9;s10;d4;d5s13;d9s10;d10;s6s11;s4s5s7;s8s9s16;d12;d11;s12;s1;s2;s3;s4;s5;s17;/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;2.6037,-.9989,0;

Duplicates CHEMBL105892_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t1.sdf

Formula	C₁₂H₆N₇O₃
MW	296.22
InChIKey	PFQDLXWHPUCZCH-KPKXOLPXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	-0.1503
PSA	131.06
MR	72.99
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.19524
PM7_Total_Energy_ev	-3743.09005
PM7_Electronic_Energy_ev	-23688.30455
PM7_Dipole_Debye	19.82181
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.773
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	283.95
PM7_COSMO_Volue_cubic_ang	302.51
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	5.773
PM7_Energy_Gap_ev	6.209
PM7_Global_Hardness_ev	3.1045
PM7_Global_Softness_ev	0.3221130616846513
PM7_Chemical_Potential_ev	-2.6685
PM7_Electronigativity_ev	2.6685
PM7_Back_Donation_Energy_ev	-0.776125
PM7_Electrophilicity_ev	1.1468662022870026
OPENEYE_Name	4-oxo-7-(1,2,4-triazol-4-yl)-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1cc2c(cc1n3cnnc3)[nH]c(=O)c4n2nc(n4)C(=O)[O-]
Canonical_SMILES	OC(=O)c1nn2c(n1)c(=O)[nH]c1c2ccc(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)/p-1/fC12H6N7O3/h15H/q-1
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:m/E:m/rA:28nCCCCCCCCCCCCNNNNNNNOOO-HHHHHH/rB:d1;;;;s3;s1d3;s2d6;;;s9;s10;d4;d5s13;d9s10;d10;s6s11;s4s5s7;s8s9s16;d12;d11;s12;s1;s2;s3;s4;s5;s17;/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;2.6037,-.9989,0;
Duplicates	CHEMBL105892_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105892_t1.sdf