CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179529 (95503)

Formula C₆H₈O

MW 96.13

InChIKey ZSBWUNDRDHVNJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.2956

PSA 17.07

MR 28.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.03702

PM7_Total_Energy_ev -1140.06141

PM7_Electronic_Energy_ev -4806.76945

PM7_Dipole_Debye 3.4426

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 137.04

PM7_COSMO_Volue_cubic_ang 127.7

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 2.6083716858935437

OPENEYE_Name 2-methylcyclopent-2-en-1-one

SMILES C1=C(C(=O)CC1)C

Canonical_SMILES O=C1CCC=C1C

InChI 1/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3

InChI_3D 1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3

AuxInfo 1/0/N:6,4,1,5,2,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s2;s1;s3s4;s2;d3;s1;s4;s4;s5;s5;s6;s6;s6;/rC:;-1.0014,0,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-1.5903,-.8082,0;-2.2591,1.2606,0;.2934,-.4048,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.1861,-1.1027,0;-1.8847,-1.2124,0;-1.9944,-.5138,0;

Duplicates ChEBI179529

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179529.sdf

Formula	C₆H₈O
MW	96.13
InChIKey	ZSBWUNDRDHVNJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.2956
PSA	17.07
MR	28.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.03702
PM7_Total_Energy_ev	-1140.06141
PM7_Electronic_Energy_ev	-4806.76945
PM7_Dipole_Debye	3.4426
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	137.04
PM7_COSMO_Volue_cubic_ang	127.7
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	2.6083716858935437
OPENEYE_Name	2-methylcyclopent-2-en-1-one
SMILES	C1=C(C(=O)CC1)C
Canonical_SMILES	O=C1CCC=C1C
InChI	1/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3
InChI_3D	1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3
AuxInfo	1/0/N:6,4,1,5,2,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s2;s1;s3s4;s2;d3;s1;s4;s4;s5;s5;s6;s6;s6;/rC:;-1.0014,0,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-1.5903,-.8082,0;-2.2591,1.2606,0;.2934,-.4048,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.1861,-1.1027,0;-1.8847,-1.2124,0;-1.9944,-.5138,0;
Duplicates	ChEBI179529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179529.sdf