CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103807 (3919)

Formula C₁₃H₈N₂O₃

MW 240.22

InChIKey ZKEHMUGJKIDIOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.7443

PSA 80.15

MR 61.4668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.00401

PM7_Total_Energy_ev -2961.41045

PM7_Electronic_Energy_ev -17831.48038

PM7_Dipole_Debye 4.01835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.341

PM7_LUMO_Energy_ev -1.934

PM7_COSMO_Area_square_ang 243.93

PM7_COSMO_Volue_cubic_ang 259.32

PM7_Electron_Affinity_ev 1.934

PM7_Ionization_Energy_ev 10.341

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -6.1375

PM7_Electronigativity_ev 6.1375

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 4.480659718092066

OPENEYE_Name 3-(hydroxymethyl)pyrido[3,2-g]quinoline-5,10-dione

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

Canonical_SMILES OCc1cnc2c(c1)C(=O)c1c(C2=O)nccc1

InChI 1/C13H8N2O3/c16-6-7-4-9-11(15-5-7)13(18)10-8(12(9)17)2-1-3-14-10/h1-5,16H,6H2

InChI_3D 1S/C13H8N2O3/c16-6-7-4-9-11(15-5-7)13(18)10-8(12(9)17)2-1-3-14-10/h1-5,16H,6H2

AuxInfo 1/0/N:1,2,4,3,5,13,8,6,7,9,10,11,12,14,15,18,16,17/rA:26nCCCCCCCCCCCCCNNOOOHHHHHHHH/rB:d1;;s1;;s2;d3;s3d5;d6;s7;s6s7;s9s10;s8;d4s9;s5d10;d11;d12;s13;s1;s2;s3;s4;s5;s13;s13;s18;/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;6.9481,2.0073,0;-.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;6.9484,2.5073,0;

Duplicates CHEMBL103807

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103807.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103807.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103807.sdf

Formula	C₁₃H₈N₂O₃
MW	240.22
InChIKey	ZKEHMUGJKIDIOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.7443
PSA	80.15
MR	61.4668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.00401
PM7_Total_Energy_ev	-2961.41045
PM7_Electronic_Energy_ev	-17831.48038
PM7_Dipole_Debye	4.01835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.341
PM7_LUMO_Energy_ev	-1.934
PM7_COSMO_Area_square_ang	243.93
PM7_COSMO_Volue_cubic_ang	259.32
PM7_Electron_Affinity_ev	1.934
PM7_Ionization_Energy_ev	10.341
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-6.1375
PM7_Electronigativity_ev	6.1375
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	4.480659718092066
OPENEYE_Name	3-(hydroxymethyl)pyrido[3,2-g]quinoline-5,10-dione
SMILES	c1cc2c(nc1)C(=O)c3c(cc(cn3)CO)C2=O
Canonical_SMILES	OCc1cnc2c(c1)C(=O)c1c(C2=O)nccc1
InChI	1/C13H8N2O3/c16-6-7-4-9-11(15-5-7)13(18)10-8(12(9)17)2-1-3-14-10/h1-5,16H,6H2
InChI_3D	1S/C13H8N2O3/c16-6-7-4-9-11(15-5-7)13(18)10-8(12(9)17)2-1-3-14-10/h1-5,16H,6H2
AuxInfo	1/0/N:1,2,4,3,5,13,8,6,7,9,10,11,12,14,15,18,16,17/rA:26nCCCCCCCCCCCCCNNOOOHHHHHHHH/rB:d1;;s1;;s2;d3;s3d5;d6;s7;s6s7;s9s10;s8;d4s9;s5d10;d11;d12;s13;s1;s2;s3;s4;s5;s13;s13;s18;/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;6.9481,2.0073,0;-.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;6.9484,2.5073,0;
Duplicates	CHEMBL103807
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103807.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103807.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103807.sdf