CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41 (73)

Formula C₁₀H₁₆O

MW 152.24

InChIKey YSTPAHQEHQSRJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

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 2.07

logP 2.5678

PSA 17.07

MR 47.796

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.58452

PM7_Total_Energy_ev -1740.14104

PM7_Electronic_Energy_ev -10154.61667

PM7_Dipole_Debye 4.56895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 201.64

PM7_COSMO_Volue_cubic_ang 213.91

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 2.39933658498919

OPENEYE_Name (6~{S})-6-isopropyl-3-methyl-cyclohex-2-en-1-one

SMILES C1=C(CCC(C1=O)C(C)C)C

Canonical_SMILES CC1=CC(=O)[C@@H](CC1)C(C)C

InChI 1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3

InChI_3D 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:8,9,7,4,5,1,10,2,6,3,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;d3;s1;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-.8653,-.5013,0;3.2783,2.3016,0;2.6857,3.5856,0;2.34,2.6473,0;2.6003,-.5013,0;.8675,-.9975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.1055,1.8324,0;3.4512,2.7707,0;3.7475,2.1287,0;3.1549,3.4128,0;2.8586,4.0548,0;2.2165,3.7585,0;1.8708,2.8202,0;

Duplicates ChEBI41;ChEBI48933_s0;ChEBI48934

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI41.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI41.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI41.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	YSTPAHQEHQSRJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
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	2.07
logP	2.5678
PSA	17.07
MR	47.796
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.58452
PM7_Total_Energy_ev	-1740.14104
PM7_Electronic_Energy_ev	-10154.61667
PM7_Dipole_Debye	4.56895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	201.64
PM7_COSMO_Volue_cubic_ang	213.91
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	2.39933658498919
OPENEYE_Name	(6~{S})-6-isopropyl-3-methyl-cyclohex-2-en-1-one
SMILES	C1=C(CCC(C1=O)C(C)C)C
Canonical_SMILES	CC1=CC(=O)[C@@H](CC1)C(C)C
InChI	1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
InChI_3D	1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:8,9,7,4,5,1,10,2,6,3,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;d3;s1;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-.8653,-.5013,0;3.2783,2.3016,0;2.6857,3.5856,0;2.34,2.6473,0;2.6003,-.5013,0;.8675,-.9975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.1055,1.8324,0;3.4512,2.7707,0;3.7475,2.1287,0;3.1549,3.4128,0;2.8586,4.0548,0;2.2165,3.7585,0;1.8708,2.8202,0;
Duplicates	ChEBI41;ChEBI48933_s0;ChEBI48934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI41.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI41.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI41.sdf