CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37966 (12203)

Formula C₅H₄O₂

MW 96.09

InChIKey CVQUWLDCFXOXEN-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 0.07

logP 0.6398

PSA 30.21

MR 24.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.42724

PM7_Total_Energy_ev -1257.62029

PM7_Electronic_Energy_ev -4599.76808

PM7_Dipole_Debye 4.11326

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 122.03

PM7_COSMO_Volue_cubic_ang 110.63

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 9.634

PM7_Global_Hardness_ev 4.817

PM7_Global_Softness_ev 0.2075980900975711

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -1.20425

PM7_Electrophilicity_ev 2.9069196595391325

OPENEYE_Name pyran-4-one

SMILES c1coccc1=O

Canonical_SMILES O=c1ccocc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)/rA:11nCCCCCOOHHHH/rB:;d1;d2;s1s2;d5;s3s4;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI37966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37966.sdf

Formula	C₅H₄O₂
MW	96.09
InChIKey	CVQUWLDCFXOXEN-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	0.07
logP	0.6398
PSA	30.21
MR	24.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.42724
PM7_Total_Energy_ev	-1257.62029
PM7_Electronic_Energy_ev	-4599.76808
PM7_Dipole_Debye	4.11326
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	122.03
PM7_COSMO_Volue_cubic_ang	110.63
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	9.634
PM7_Global_Hardness_ev	4.817
PM7_Global_Softness_ev	0.2075980900975711
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-1.20425
PM7_Electrophilicity_ev	2.9069196595391325
OPENEYE_Name	pyran-4-one
SMILES	c1coccc1=O
Canonical_SMILES	O=c1ccocc1
InChI	1/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
InChI_3D	1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)/rA:11nCCCCCOOHHHH/rB:;d1;d2;s1s2;d5;s3s4;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI37966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37966.sdf