CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04744_t0 (5072)

Formula C₁₀H₆O₃

MW 174.16

InChIKey CSFWPUWCSPOLJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.5075

PSA 54.37

MR 45.8148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.58733

PM7_Total_Energy_ev -2194.1734

PM7_Electronic_Energy_ev -11091.30586

PM7_Dipole_Debye 3.33285

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.422

PM7_LUMO_Energy_ev -2.008

PM7_COSMO_Area_square_ang 186.63

PM7_COSMO_Volue_cubic_ang 191.55

PM7_Electron_Affinity_ev 2.008

PM7_Ionization_Energy_ev 10.422

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -6.215

PM7_Electronigativity_ev 6.215

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 4.590708937485144

OPENEYE_Name 2-hydroxynaphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)O

Canonical_SMILES O=C1C=C(O)C(=O)c2c1cccc2

InChI 1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H

InChI_3D 1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,10,9,11,13,12/rA:19nCCCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;d8;d9;s10;s1;s2;s3;s4;s7;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;

Duplicates DB04744_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t0.sdf

Formula	C₁₀H₆O₃
MW	174.16
InChIKey	CSFWPUWCSPOLJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.5075
PSA	54.37
MR	45.8148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.58733
PM7_Total_Energy_ev	-2194.1734
PM7_Electronic_Energy_ev	-11091.30586
PM7_Dipole_Debye	3.33285
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.422
PM7_LUMO_Energy_ev	-2.008
PM7_COSMO_Area_square_ang	186.63
PM7_COSMO_Volue_cubic_ang	191.55
PM7_Electron_Affinity_ev	2.008
PM7_Ionization_Energy_ev	10.422
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-6.215
PM7_Electronigativity_ev	6.215
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	4.590708937485144
OPENEYE_Name	2-hydroxynaphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)O
Canonical_SMILES	O=C1C=C(O)C(=O)c2c1cccc2
InChI	1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
InChI_3D	1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,10,9,11,13,12/rA:19nCCCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;d8;d9;s10;s1;s2;s3;s4;s7;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;
Duplicates	DB04744_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t0.sdf