CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38759 (12473)

Formula C₉H₆O₂

MW 146.15

InChIKey IQZZFVDIZRWADY-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 1.49

logP 1.793

PSA 30.21

MR 42.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.0358

PM7_Total_Energy_ev -1776.28865

PM7_Electronic_Energy_ev -8524.25198

PM7_Dipole_Debye 4.17255

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 167.99

PM7_COSMO_Volue_cubic_ang 167.71

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 3.0927155371138775

OPENEYE_Name isochromen-1-one

SMILES c1ccc2c(c1)ccoc2=O

Canonical_SMILES O=c1occc2c1cccc2

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

InChI_3D 1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/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;s6;d9;s8s9;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;2.6052,1.5109,0;2.6051,2.5109,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;

Duplicates ChEBI38759

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38759.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38759.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38759.sdf

Formula	C₉H₆O₂
MW	146.15
InChIKey	IQZZFVDIZRWADY-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	1.49
logP	1.793
PSA	30.21
MR	42.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.0358
PM7_Total_Energy_ev	-1776.28865
PM7_Electronic_Energy_ev	-8524.25198
PM7_Dipole_Debye	4.17255
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	167.99
PM7_COSMO_Volue_cubic_ang	167.71
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	3.0927155371138775
OPENEYE_Name	isochromen-1-one
SMILES	c1ccc2c(c1)ccoc2=O
Canonical_SMILES	O=c1occc2c1cccc2
InChI	1/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChI_3D	1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/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;s6;d9;s8s9;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;2.6052,1.5109,0;2.6051,2.5109,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;
Duplicates	ChEBI38759
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38759.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38759.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38759.sdf