CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103577 (3685)

Formula C₁₃H₈N₂O₂

MW 224.22

InChIKey XVXWDZYWGRHSJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.5604

PSA 59.92

MR 60.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.97036

PM7_Total_Energy_ev -2666.43717

PM7_Electronic_Energy_ev -16027.65408

PM7_Dipole_Debye 4.29729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -1.905

PM7_COSMO_Area_square_ang 233.95

PM7_COSMO_Volue_cubic_ang 248.76

PM7_Electron_Affinity_ev 1.905

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -6.1045

PM7_Electronigativity_ev 6.1045

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 4.436828223598047

OPENEYE_Name 3-methylpyrido[3,2-g]quinoline-5,10-dione

SMILES c1cc2c(nc1)C(=O)c3c(cc(cn3)C)C2=O

Canonical_SMILES Cc1cnc2c(c1)C(=O)c1c(C2=O)nccc1

InChI 1/C13H8N2O2/c1-7-5-9-11(15-6-7)13(17)10-8(12(9)16)3-2-4-14-10/h2-6H,1H3

InChI_3D 1S/C13H8N2O2/c1-7-5-9-11(15-6-7)13(17)10-8(12(9)16)3-2-4-14-10/h2-6H,1H3

AuxInfo 1/0/N:13,1,2,4,3,5,8,6,7,9,10,11,12,14,15,16,17/rA:25nCCCCCCCCCCCCCNNOOHHHHHHHH/rB:d1;;s1;;s2;d3;s3d5;d6;s7;s6s7;s9s10;s8;d4s9;s5d10;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;/rC:0,1.0056,0;.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;.8679,-.4978,0;4.3422,-.5013,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.4337,1.2543,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;

Duplicates CHEMBL103577

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103577.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103577.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103577.sdf

Formula	C₁₃H₈N₂O₂
MW	224.22
InChIKey	XVXWDZYWGRHSJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.5604
PSA	59.92
MR	60.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.97036
PM7_Total_Energy_ev	-2666.43717
PM7_Electronic_Energy_ev	-16027.65408
PM7_Dipole_Debye	4.29729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-1.905
PM7_COSMO_Area_square_ang	233.95
PM7_COSMO_Volue_cubic_ang	248.76
PM7_Electron_Affinity_ev	1.905
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-6.1045
PM7_Electronigativity_ev	6.1045
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	4.436828223598047
OPENEYE_Name	3-methylpyrido[3,2-g]quinoline-5,10-dione
SMILES	c1cc2c(nc1)C(=O)c3c(cc(cn3)C)C2=O
Canonical_SMILES	Cc1cnc2c(c1)C(=O)c1c(C2=O)nccc1
InChI	1/C13H8N2O2/c1-7-5-9-11(15-6-7)13(17)10-8(12(9)16)3-2-4-14-10/h2-6H,1H3
InChI_3D	1S/C13H8N2O2/c1-7-5-9-11(15-6-7)13(17)10-8(12(9)16)3-2-4-14-10/h2-6H,1H3
AuxInfo	1/0/N:13,1,2,4,3,5,8,6,7,9,10,11,12,14,15,16,17/rA:25nCCCCCCCCCCCCCNNOOHHHHHHHH/rB:d1;;s1;;s2;d3;s3d5;d6;s7;s6s7;s9s10;s8;d4s9;s5d10;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;/rC:0,1.0056,0;.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;.8679,-.4978,0;4.3422,-.5013,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.4337,1.2543,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;
Duplicates	CHEMBL103577
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103577.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103577.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103577.sdf