CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48952_t0 (14123)

Formula C₆H₈O

MW 96.13

InChIKey VNLZLLDMKRKVEX-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 0.44

logP 1.2956

PSA 17.07

MR 28.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.18042

PM7_Total_Energy_ev -1140.15314

PM7_Electronic_Energy_ev -4818.04351

PM7_Dipole_Debye 3.19704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 134.19

PM7_COSMO_Volue_cubic_ang 126.19

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 10.639

PM7_Global_Hardness_ev 5.3195

PM7_Global_Softness_ev 0.18798759281887395

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.329875

PM7_Electrophilicity_ev 2.0441989143716515

OPENEYE_Name cyclohex-3-en-1-one

SMILES C1=CCCC(=O)C1

Canonical_SMILES O=C1CCC=CC1

InChI 1/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2

InChI_3D 1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2

AuxInfo 1/0/N:2,1,5,4,6,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;;s1s3;s2;s3s5;d3;s1;s2;s4;s4;s5;s5;s6;s6;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,2.5129,0;-.4326,-.2506,0;.8675,-.9975,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates ChEBI48952_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48952_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48952_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48952_t0.sdf

Formula	C₆H₈O
MW	96.13
InChIKey	VNLZLLDMKRKVEX-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	0.44
logP	1.2956
PSA	17.07
MR	28.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.18042
PM7_Total_Energy_ev	-1140.15314
PM7_Electronic_Energy_ev	-4818.04351
PM7_Dipole_Debye	3.19704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	134.19
PM7_COSMO_Volue_cubic_ang	126.19
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	10.639
PM7_Global_Hardness_ev	5.3195
PM7_Global_Softness_ev	0.18798759281887395
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.329875
PM7_Electrophilicity_ev	2.0441989143716515
OPENEYE_Name	cyclohex-3-en-1-one
SMILES	C1=CCCC(=O)C1
Canonical_SMILES	O=C1CCC=CC1
InChI	1/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2
InChI_3D	1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2
AuxInfo	1/0/N:2,1,5,4,6,3,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;;s1s3;s2;s3s5;d3;s1;s2;s4;s4;s5;s5;s6;s6;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,2.5129,0;-.4326,-.2506,0;.8675,-.9975,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	ChEBI48952_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48952_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48952_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48952_t0.sdf