CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104087 (4222)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey PVGFBLHZPWPMFD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.455

PSA 47.04

MR 75.5737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.51529

PM7_Total_Energy_ev -2870.06761

PM7_Electronic_Energy_ev -18736.29357

PM7_Dipole_Debye 1.8961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 280.78

PM7_COSMO_Volue_cubic_ang 298.65

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 3.3531359477580667

OPENEYE_Name 7-methoxy-~{N}-phenyl-quinoxalin-2-amine

SMILES c1ccc(cc1)Nc2cnc3ccc(cc3n2)OC

Canonical_SMILES COc1ccc2c(c1)nc(cn2)Nc1ccccc1

InChI 1/C15H13N3O/c1-19-12-7-8-13-14(9-12)18-15(10-16-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H13N3O/c1-19-12-7-8-13-14(9-12)18-15(10-16-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

AuxInfo 1/1/N:15,1,2,3,5,6,7,4,8,9,12,13,10,11,14,16,18,17,19/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8s10;d5s6;s7d8;d9;;s9d10;d11s14;s12s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;/rC:4.3404,-4.514,0;3.473,-4.0164,0;5.208,-4.0166,0;.8679,.5078,0;3.4731,-3.0112,0;5.2081,-3.0114,0;;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3406,-2.5036,0;0,-1.0057,0;3.4748,-1.0035,0;-1.732,-1.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8653,-1.5069,0;4.3404,-5.014,0;3.0403,-4.267,0;5.6406,-4.2673,0;.8679,1.0078,0;3.0394,-2.7624,0;5.6419,-2.7627,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.1654,-.7588,0;4.7738,-1.2537,0;

Duplicates CHEMBL104087

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104087.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	PVGFBLHZPWPMFD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.455
PSA	47.04
MR	75.5737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.51529
PM7_Total_Energy_ev	-2870.06761
PM7_Electronic_Energy_ev	-18736.29357
PM7_Dipole_Debye	1.8961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	280.78
PM7_COSMO_Volue_cubic_ang	298.65
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	3.3531359477580667
OPENEYE_Name	7-methoxy-~{N}-phenyl-quinoxalin-2-amine
SMILES	c1ccc(cc1)Nc2cnc3ccc(cc3n2)OC
Canonical_SMILES	COc1ccc2c(c1)nc(cn2)Nc1ccccc1
InChI	1/C15H13N3O/c1-19-12-7-8-13-14(9-12)18-15(10-16-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H13N3O/c1-19-12-7-8-13-14(9-12)18-15(10-16-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
AuxInfo	1/1/N:15,1,2,3,5,6,7,4,8,9,12,13,10,11,14,16,18,17,19/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8s10;d5s6;s7d8;d9;;s9d10;d11s14;s12s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;/rC:4.3404,-4.514,0;3.473,-4.0164,0;5.208,-4.0166,0;.8679,.5078,0;3.4731,-3.0112,0;5.2081,-3.0114,0;;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3406,-2.5036,0;0,-1.0057,0;3.4748,-1.0035,0;-1.732,-1.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8653,-1.5069,0;4.3404,-5.014,0;3.0403,-4.267,0;5.6406,-4.2673,0;.8679,1.0078,0;3.0394,-2.7624,0;5.6419,-2.7627,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.1654,-.7588,0;4.7738,-1.2537,0;
Duplicates	CHEMBL104087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104087.sdf