CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186781 (101269)

Formula C₈H₁₆

MW 112.21

InChIKey KVZJLSYJROEPSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 2.8326

PSA 0

MR 38.456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.63133

PM7_Total_Energy_ev -1199.56955

PM7_Electronic_Energy_ev -6857.09336

PM7_Dipole_Debye 0.04215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.554

PM7_LUMO_Energy_ev 3.956

PM7_COSMO_Area_square_ang 164.88

PM7_COSMO_Volue_cubic_ang 172.18

PM7_Electron_Affinity_ev -3.956

PM7_Ionization_Energy_ev 10.554

PM7_Energy_Gap_ev 14.51

PM7_Global_Hardness_ev 7.255

PM7_Global_Softness_ev 0.13783597518952448

PM7_Chemical_Potential_ev -3.299

PM7_Electronigativity_ev 3.299

PM7_Back_Donation_Energy_ev -1.81375

PM7_Electrophilicity_ev 0.7500620951068229

OPENEYE_Name (1~{S},2~{R})-1,2-dimethylcyclohexane

SMILES C1CCC(C(C1)C)C

Canonical_SMILES C[C@@H]1CCCC[C@@H]1C

InChI 1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3

InChI_3D 1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8+

AuxInfo 1/0/N:7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:24cCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates ChEBI186781;ChEBI188237

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186781.sdf

Formula	C₈H₁₆
MW	112.21
InChIKey	KVZJLSYJROEPSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	2.8326
PSA	0
MR	38.456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.63133
PM7_Total_Energy_ev	-1199.56955
PM7_Electronic_Energy_ev	-6857.09336
PM7_Dipole_Debye	0.04215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.554
PM7_LUMO_Energy_ev	3.956
PM7_COSMO_Area_square_ang	164.88
PM7_COSMO_Volue_cubic_ang	172.18
PM7_Electron_Affinity_ev	-3.956
PM7_Ionization_Energy_ev	10.554
PM7_Energy_Gap_ev	14.51
PM7_Global_Hardness_ev	7.255
PM7_Global_Softness_ev	0.13783597518952448
PM7_Chemical_Potential_ev	-3.299
PM7_Electronigativity_ev	3.299
PM7_Back_Donation_Energy_ev	-1.81375
PM7_Electrophilicity_ev	0.7500620951068229
OPENEYE_Name	(1~{S},2~{R})-1,2-dimethylcyclohexane
SMILES	C1CCC(C(C1)C)C
Canonical_SMILES	C[C@@H]1CCCC[C@@H]1C
InChI	1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3
InChI_3D	1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8+
AuxInfo	1/0/N:7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:24cCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	ChEBI186781;ChEBI188237
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186781.sdf