CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179528 (95502)

Formula C₆H₈O

MW 96.13

InChIKey CHCCBPDEADMNCI-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 -32.8062

PM7_Total_Energy_ev -1140.13803

PM7_Electronic_Energy_ev -4773.60566

PM7_Dipole_Debye 4.77177

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 137.95

PM7_COSMO_Volue_cubic_ang 128.61

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 2.5773223744061458

OPENEYE_Name 3-methylcyclopent-2-en-1-one

SMILES C1=C(CCC1=O)C

Canonical_SMILES CC1=CC(=O)CC1

InChI 1/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

InChI_3D 1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

AuxInfo 1/0/N:6,4,5,1,2,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s1;s2;s3s4;s2;d3;s1;s4;s4;s5;s5;s6;s6;s6;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;1.5883,-.8097,0;-1.2577,1.2606,0;-.2944,-.4041,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;

Duplicates ChEBI179528

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179528.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179528.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179528.sdf

Formula	C₆H₈O
MW	96.13
InChIKey	CHCCBPDEADMNCI-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	-32.8062
PM7_Total_Energy_ev	-1140.13803
PM7_Electronic_Energy_ev	-4773.60566
PM7_Dipole_Debye	4.77177
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	137.95
PM7_COSMO_Volue_cubic_ang	128.61
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	2.5773223744061458
OPENEYE_Name	3-methylcyclopent-2-en-1-one
SMILES	C1=C(CCC1=O)C
Canonical_SMILES	CC1=CC(=O)CC1
InChI	1/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChI_3D	1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
AuxInfo	1/0/N:6,4,5,1,2,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s1;s2;s3s4;s2;d3;s1;s4;s4;s5;s5;s6;s6;s6;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;1.5883,-.8097,0;-1.2577,1.2606,0;-.2944,-.4041,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;
Duplicates	ChEBI179528
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179528.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179528.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179528.sdf