CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07096 (6454)

Formula C₁₂H₈N₂O₂

MW 212.21

InChIKey SSMIFVHARFVINF-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.6427

PSA 75.95

MR 63.9351

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.23133

PM7_Total_Energy_ev -2545.50561

PM7_Electronic_Energy_ev -15093.26059

PM7_Dipole_Debye 7.97806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 216.42

PM7_COSMO_Volue_cubic_ang 231.35

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.7302283475391804

OPENEYE_Name 6-aminobenzo[de]isoquinoline-1,3-dione

SMILES c1cc2c3c(c1)C(=O)NC(=O)c3ccc2N

Canonical_SMILES Nc1ccc2c3c1cccc3c(=O)[nH]c2=O

InChI 1/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,7,11,12,14,13,15,16/F:m/rA:24nCCCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3s7;s4d7;s5d6;s8;s9;s11s12;s10;d11;d12;s1;s2;s3;s4;s5;s13;s14;s14;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.7631,3.5193,0;3.0299,-1.7577,0;2.1639,-1.7528,0;

Duplicates DB07096

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07096.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07096.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07096.sdf

Formula	C₁₂H₈N₂O₂
MW	212.21
InChIKey	SSMIFVHARFVINF-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.6427
PSA	75.95
MR	63.9351
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.23133
PM7_Total_Energy_ev	-2545.50561
PM7_Electronic_Energy_ev	-15093.26059
PM7_Dipole_Debye	7.97806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	216.42
PM7_COSMO_Volue_cubic_ang	231.35
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.7302283475391804
OPENEYE_Name	6-aminobenzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)NC(=O)c3ccc2N
Canonical_SMILES	Nc1ccc2c3c1cccc3c(=O)[nH]c2=O
InChI	1/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,7,11,12,14,13,15,16/F:m/rA:24nCCCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3s7;s4d7;s5d6;s8;s9;s11s12;s10;d11;d12;s1;s2;s3;s4;s5;s13;s14;s14;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.7631,3.5193,0;3.0299,-1.7577,0;2.1639,-1.7528,0;
Duplicates	DB07096
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07096.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07096.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07096.sdf