CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15399 (4927)

Formula C₁₀H₁₄O

MW 150.22

InChIKey ULDHMXUKGWMISQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 1.29

logP 2.4879

PSA 17.07

MR 47.322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.2651

PM7_Total_Energy_ev -1712.35268

PM7_Electronic_Energy_ev -9534.87826

PM7_Dipole_Debye 3.7897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 199.55

PM7_COSMO_Volue_cubic_ang 208.5

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 9.816

PM7_Global_Hardness_ev 4.908

PM7_Global_Softness_ev 0.20374898125509372

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.227

PM7_Electrophilicity_ev 2.5795664221678893

OPENEYE_Name (5~{S})-5-isopropenyl-2-methyl-cyclohex-2-en-1-one

SMILES C1=C(C(=O)CC(C1)C(=C)C)C

Canonical_SMILES CC(=C)[C@H]1CC=C(C(=O)C1)C

InChI 1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3

InChI_3D 1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1

AuxInfo 1/0/N:4,10,9,1,6,7,5,2,8,3,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s3;s5s6s7;s2;s5;d3;s1;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;.8675,.4975,0;-2.112,3.1732,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;1.7328,-.0038,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;

Duplicates ChEBI15399;ChEBI15400;ChEBI38265_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15399.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	ULDHMXUKGWMISQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	1.29
logP	2.4879
PSA	17.07
MR	47.322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.2651
PM7_Total_Energy_ev	-1712.35268
PM7_Electronic_Energy_ev	-9534.87826
PM7_Dipole_Debye	3.7897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	199.55
PM7_COSMO_Volue_cubic_ang	208.5
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	9.816
PM7_Global_Hardness_ev	4.908
PM7_Global_Softness_ev	0.20374898125509372
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.227
PM7_Electrophilicity_ev	2.5795664221678893
OPENEYE_Name	(5~{S})-5-isopropenyl-2-methyl-cyclohex-2-en-1-one
SMILES	C1=C(C(=O)CC(C1)C(=C)C)C
Canonical_SMILES	CC(=C)[C@H]1CC=C(C(=O)C1)C
InChI	1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3
InChI_3D	1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
AuxInfo	1/0/N:4,10,9,1,6,7,5,2,8,3,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s3;s5s6s7;s2;s5;d3;s1;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;.8675,.4975,0;-2.112,3.1732,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;1.7328,-.0038,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;
Duplicates	ChEBI15399;ChEBI15400;ChEBI38265_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15399.sdf