CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04744_t1 (5073)

Formula C₁₀H₅O₃

MW 173.15

InChIKey WVCHIGAIXREVNS-FFMAKCIFNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.3509

PSA 54.37

MR 46.3853

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.06583

PM7_Total_Energy_ev -2182.84297

PM7_Electronic_Energy_ev -10802.32309

PM7_Dipole_Debye 8.72265

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.586

PM7_LUMO_Energy_ev 2.279

PM7_COSMO_Area_square_ang 185.61

PM7_COSMO_Volue_cubic_ang 190

PM7_Electron_Affinity_ev -2.279

PM7_Ionization_Energy_ev 4.586

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -1.1535

PM7_Electronigativity_ev 1.1535

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 0.19381824471959214

OPENEYE_Name 3,4-dioxonaphthalen-1-olate

SMILES c1ccc2c(c1)C(=CC(=O)C2=O)[O-]

Canonical_SMILES O=C1C=C(O)c2c(C1=O)cccc2

InChI 1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H/p-1/fC10H5O3/h11h/q-1

InChI_3D 1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,10,9,11,13,12/F:m/rA:18nCCCCCCCCCCO-OOHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6;s7s9;s8;d9;d10;s1;s2;s3;s4;s7;/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;

Duplicates DB04744_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t1.sdf

Formula	C₁₀H₅O₃
MW	173.15
InChIKey	WVCHIGAIXREVNS-FFMAKCIFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.3509
PSA	54.37
MR	46.3853
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.06583
PM7_Total_Energy_ev	-2182.84297
PM7_Electronic_Energy_ev	-10802.32309
PM7_Dipole_Debye	8.72265
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.586
PM7_LUMO_Energy_ev	2.279
PM7_COSMO_Area_square_ang	185.61
PM7_COSMO_Volue_cubic_ang	190
PM7_Electron_Affinity_ev	-2.279
PM7_Ionization_Energy_ev	4.586
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-1.1535
PM7_Electronigativity_ev	1.1535
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	0.19381824471959214
OPENEYE_Name	3,4-dioxonaphthalen-1-olate
SMILES	c1ccc2c(c1)C(=CC(=O)C2=O)[O-]
Canonical_SMILES	O=C1C=C(O)c2c(C1=O)cccc2
InChI	1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H/p-1/fC10H5O3/h11h/q-1
InChI_3D	1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,10,9,11,13,12/F:m/rA:18nCCCCCCCCCCO-OOHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6;s7s9;s8;d9;d10;s1;s2;s3;s4;s7;/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;
Duplicates	DB04744_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04744_t1.sdf