CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187116 (101561)

Formula C₉H₁₈

MW 126.24

InChIKey GWESVXSMPKAFAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 4.34

logP 3.2227

PSA 0

MR 43.263

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.47494

PM7_Total_Energy_ev -1349.51684

PM7_Electronic_Energy_ev -8086.14946

PM7_Dipole_Debye 0.10409

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev 3.917

PM7_COSMO_Area_square_ang 184.46

PM7_COSMO_Volue_cubic_ang 194.68

PM7_Electron_Affinity_ev -3.917

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 14.532

PM7_Global_Hardness_ev 7.266

PM7_Global_Softness_ev 0.13762730525736305

PM7_Chemical_Potential_ev -3.349

PM7_Electronigativity_ev 3.349

PM7_Back_Donation_Energy_ev -1.8165

PM7_Electrophilicity_ev 0.771800233966419

OPENEYE_Name isopropylcyclohexane

SMILES C1CCC(CC1)C(C)C

Canonical_SMILES CC(C1CCCCC1)C

InChI 1/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

InChI_3D 1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,6/E:(1,2)(4,5)(6,7)/rA:27nCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;

Duplicates ChEBI187116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187116.sdf

Formula	C₉H₁₈
MW	126.24
InChIKey	GWESVXSMPKAFAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	4.34
logP	3.2227
PSA	0
MR	43.263
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.47494
PM7_Total_Energy_ev	-1349.51684
PM7_Electronic_Energy_ev	-8086.14946
PM7_Dipole_Debye	0.10409
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	3.917
PM7_COSMO_Area_square_ang	184.46
PM7_COSMO_Volue_cubic_ang	194.68
PM7_Electron_Affinity_ev	-3.917
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	14.532
PM7_Global_Hardness_ev	7.266
PM7_Global_Softness_ev	0.13762730525736305
PM7_Chemical_Potential_ev	-3.349
PM7_Electronigativity_ev	3.349
PM7_Back_Donation_Energy_ev	-1.8165
PM7_Electrophilicity_ev	0.771800233966419
OPENEYE_Name	isopropylcyclohexane
SMILES	C1CCC(CC1)C(C)C
Canonical_SMILES	CC(C1CCCCC1)C
InChI	1/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,6/E:(1,2)(4,5)(6,7)/rA:27nCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;
Duplicates	ChEBI187116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187116.sdf