CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04665 (4980)

Formula C₉H₆O₂

MW 146.15

InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.793

PSA 30.21

MR 42.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.76476

PM7_Total_Energy_ev -1776.19275

PM7_Electronic_Energy_ev -8464.67557

PM7_Dipole_Debye 4.97377

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 169.6

PM7_COSMO_Volue_cubic_ang 167.37

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -5.4565

PM7_Electronigativity_ev 5.4565

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 3.4745468841171667

OPENEYE_Name chromen-2-one

SMILES c1ccc2c(c1)ccc(=O)o2

Canonical_SMILES O=c1ccc2c(o1)cccc2

InChI 1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

InChI_3D 1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11/rA:17nCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s9;s1;s2;s3;s4;s7;s8;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;

Duplicates DB04665

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04665.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04665.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04665.sdf

Formula	C₉H₆O₂
MW	146.15
InChIKey	ZYGHJZDHTFUPRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.793
PSA	30.21
MR	42.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.76476
PM7_Total_Energy_ev	-1776.19275
PM7_Electronic_Energy_ev	-8464.67557
PM7_Dipole_Debye	4.97377
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	169.6
PM7_COSMO_Volue_cubic_ang	167.37
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-5.4565
PM7_Electronigativity_ev	5.4565
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	3.4745468841171667
OPENEYE_Name	chromen-2-one
SMILES	c1ccc2c(c1)ccc(=O)o2
Canonical_SMILES	O=c1ccc2c(o1)cccc2
InChI	1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChI_3D	1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11/rA:17nCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s9;s1;s2;s3;s4;s7;s8;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;
Duplicates	DB04665
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04665.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04665.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04665.sdf