CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03410 (3691)

Formula C₉H₆O₃

MW 162.14

InChIKey VXIXUWQIVKSKSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.4986

PSA 50.44

MR 44.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.61905

PM7_Total_Energy_ev -2071.67729

PM7_Electronic_Energy_ev -10095.13685

PM7_Dipole_Debye 4.55989

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 177.86

PM7_COSMO_Volue_cubic_ang 178.23

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -5.509

PM7_Electronigativity_ev 5.509

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 3.49482738369415

OPENEYE_Name 4-hydroxychromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)o2)O

Canonical_SMILES O=c1cc(O)c2c(o1)cccc2

InChI 1/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

InChI_3D 1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

AuxInfo 1/0/N:1,2,3,4,7,5,8,6,9,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;d9;s6s9;s8;s1;s2;s3;s4;s7;s12;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;3.0322,-1.7544,0;

Duplicates DB03410

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03410.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03410.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03410.sdf

Formula	C₉H₆O₃
MW	162.14
InChIKey	VXIXUWQIVKSKSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.4986
PSA	50.44
MR	44.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.61905
PM7_Total_Energy_ev	-2071.67729
PM7_Electronic_Energy_ev	-10095.13685
PM7_Dipole_Debye	4.55989
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	177.86
PM7_COSMO_Volue_cubic_ang	178.23
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-5.509
PM7_Electronigativity_ev	5.509
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	3.49482738369415
OPENEYE_Name	4-hydroxychromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)O
Canonical_SMILES	O=c1cc(O)c2c(o1)cccc2
InChI	1/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
InChI_3D	1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
AuxInfo	1/0/N:1,2,3,4,7,5,8,6,9,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;d9;s6s9;s8;s1;s2;s3;s4;s7;s12;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;3.0322,-1.7544,0;
Duplicates	DB03410
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03410.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03410.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03410.sdf