CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34800 (11259)

Formula C₉H₁₄O

MW 138.21

InChIKey HJOVHMDZYOCNQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

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 1.72

logP 2.3218

PSA 17.07

MR 42.729

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.18579

PM7_Total_Energy_ev -1590.34427

PM7_Electronic_Energy_ev -8773.56746

PM7_Dipole_Debye 4.92534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev 0.021

PM7_COSMO_Area_square_ang 183.66

PM7_COSMO_Volue_cubic_ang 193.77

PM7_Electron_Affinity_ev -0.021

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 9.808

PM7_Global_Hardness_ev 4.904

PM7_Global_Softness_ev 0.2039151712887439

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.226

PM7_Electrophilicity_ev 2.4310449632952693

OPENEYE_Name 3,5,5-trimethylcyclohex-2-en-1-one

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

Canonical_SMILES CC1=CC(=O)CC(C1)(C)C

InChI 1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

InChI_3D 1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

AuxInfo 1/0/N:7,8,9,1,4,5,2,3,6,10/E:(2,3)/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s6;s6;d3;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7328,-.0038,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates ChEBI34800;ChEBI193728_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34800.sdf

Formula	C₉H₁₄O
MW	138.21
InChIKey	HJOVHMDZYOCNQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
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	1.72
logP	2.3218
PSA	17.07
MR	42.729
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.18579
PM7_Total_Energy_ev	-1590.34427
PM7_Electronic_Energy_ev	-8773.56746
PM7_Dipole_Debye	4.92534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	0.021
PM7_COSMO_Area_square_ang	183.66
PM7_COSMO_Volue_cubic_ang	193.77
PM7_Electron_Affinity_ev	-0.021
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	9.808
PM7_Global_Hardness_ev	4.904
PM7_Global_Softness_ev	0.2039151712887439
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.226
PM7_Electrophilicity_ev	2.4310449632952693
OPENEYE_Name	3,5,5-trimethylcyclohex-2-en-1-one
SMILES	C1=C(CC(CC1=O)(C)C)C
Canonical_SMILES	CC1=CC(=O)CC(C1)(C)C
InChI	1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChI_3D	1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
AuxInfo	1/0/N:7,8,9,1,4,5,2,3,6,10/E:(2,3)/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s6;s6;d3;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7328,-.0038,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	ChEBI34800;ChEBI193728_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34800.sdf