CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37965 (12202)

Formula C₅H₄O₂

MW 96.09

InChIKey ZPSJGADGUYYRKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

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 0.44

logP 0.6398

PSA 30.21

MR 24.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.26907

PM7_Total_Energy_ev -1257.74318

PM7_Electronic_Energy_ev -4617.36426

PM7_Dipole_Debye 4.58145

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.026

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 122.68

PM7_COSMO_Volue_cubic_ang 110.74

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 10.026

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 3.2227380122057543

OPENEYE_Name pyran-2-one

SMILES c1cc(=O)occ1

Canonical_SMILES O=c1cccco1

InChI 1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H

InChI_3D 1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H

AuxInfo 1/0/N:1,3,2,4,5,6,7/rA:11nCCCCCOOHHHH/rB:d1;s1;d3;s2;d5;s4s5;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI37965

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37965.sdf

Formula	C₅H₄O₂
MW	96.09
InChIKey	ZPSJGADGUYYRKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
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	0.44
logP	0.6398
PSA	30.21
MR	24.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.26907
PM7_Total_Energy_ev	-1257.74318
PM7_Electronic_Energy_ev	-4617.36426
PM7_Dipole_Debye	4.58145
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.026
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	122.68
PM7_COSMO_Volue_cubic_ang	110.74
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	10.026
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	3.2227380122057543
OPENEYE_Name	pyran-2-one
SMILES	c1cc(=O)occ1
Canonical_SMILES	O=c1cccco1
InChI	1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
InChI_3D	1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
AuxInfo	1/0/N:1,3,2,4,5,6,7/rA:11nCCCCCOOHHHH/rB:d1;s1;d3;s2;d5;s4s5;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI37965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37965.sdf