CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26381_s0 (7532)

Formula C₁₀H₁₆O

MW 152.24

InChIKey NZGWDASTMWDZIW-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 0

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 1.7

logP 2.7119

PSA 17.07

MR 47.796

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.29187

PM7_Total_Energy_ev -1740.26109

PM7_Electronic_Energy_ev -10138.34976

PM7_Dipole_Debye 3.4091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 201.97

PM7_COSMO_Volue_cubic_ang 212.65

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 9.915

PM7_Global_Hardness_ev 4.9575

PM7_Global_Softness_ev 0.20171457387796268

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.239375

PM7_Electrophilicity_ev 2.0637470751386786

OPENEYE_Name (5~{S})-2-isopropylidene-5-methyl-cyclohexanone

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

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

InChI 1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3

InChI_3D 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1

AuxInfo 1/0/N:8,9,10,6,4,5,3,7,1,2,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;d1;s1;s2;s4;s5s6;s3;s3;s7;d2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.1275,3.3488,0;-1.7328,-.0038,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates ChEBI26381_s0;ChEBI35596;ChEBI37046_s0_t1;ChEBI37047_t1;ChEBI81226

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26381_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26381_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26381_s0.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	NZGWDASTMWDZIW-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	0
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	1.7
logP	2.7119
PSA	17.07
MR	47.796
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.29187
PM7_Total_Energy_ev	-1740.26109
PM7_Electronic_Energy_ev	-10138.34976
PM7_Dipole_Debye	3.4091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	201.97
PM7_COSMO_Volue_cubic_ang	212.65
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	9.915
PM7_Global_Hardness_ev	4.9575
PM7_Global_Softness_ev	0.20171457387796268
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.239375
PM7_Electrophilicity_ev	2.0637470751386786
OPENEYE_Name	(5~{S})-2-isopropylidene-5-methyl-cyclohexanone
SMILES	C1(=C(C)C)C(=O)CC(CC1)C
Canonical_SMILES	C[C@H]1CCC(=C(C)C)C(=O)C1
InChI	1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3
InChI_3D	1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1
AuxInfo	1/0/N:8,9,10,6,4,5,3,7,1,2,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;d1;s1;s2;s4;s5s6;s3;s3;s7;d2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.1275,3.3488,0;-1.7328,-.0038,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	ChEBI26381_s0;ChEBI35596;ChEBI37046_s0_t1;ChEBI37047_t1;ChEBI81226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26381_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26381_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26381_s0.sdf