CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15977 (5313)

Formula C₆H₈O

MW 96.13

InChIKey FWFSEYBSWVRWGL-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 0.84

logP 1.2956

PSA 17.07

MR 28.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.04628

PM7_Total_Energy_ev -1140.10502

PM7_Electronic_Energy_ev -4816.32965

PM7_Dipole_Debye 4.25618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 134.34

PM7_COSMO_Volue_cubic_ang 126.45

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 9.756

PM7_Global_Hardness_ev 4.878

PM7_Global_Softness_ev 0.2050020500205002

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.2195

PM7_Electrophilicity_ev 2.6472656826568266

OPENEYE_Name cyclohex-2-en-1-one

SMILES C1=CCCCC1=O

Canonical_SMILES O=C1CCCC=C1

InChI 1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

InChI_3D 1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

AuxInfo 1/0/N:4,2,6,1,5,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s1;s2;s3;s4s5;d3;s1;s2;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI15977;ChEBI48952_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15977.sdf

Formula	C₆H₈O
MW	96.13
InChIKey	FWFSEYBSWVRWGL-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	0.84
logP	1.2956
PSA	17.07
MR	28.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.04628
PM7_Total_Energy_ev	-1140.10502
PM7_Electronic_Energy_ev	-4816.32965
PM7_Dipole_Debye	4.25618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	134.34
PM7_COSMO_Volue_cubic_ang	126.45
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	9.756
PM7_Global_Hardness_ev	4.878
PM7_Global_Softness_ev	0.2050020500205002
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.2195
PM7_Electrophilicity_ev	2.6472656826568266
OPENEYE_Name	cyclohex-2-en-1-one
SMILES	C1=CCCCC1=O
Canonical_SMILES	O=C1CCCC=C1
InChI	1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
InChI_3D	1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
AuxInfo	1/0/N:4,2,6,1,5,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s1;s2;s3;s4s5;d3;s1;s2;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI15977;ChEBI48952_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15977.sdf