CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25826 (7516)

Formula C₁₀H₂₀

MW 140.27

InChIKey CFJYNSNXFXLKNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 30

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 4.65

logP 3.4687

PSA 0

MR 48.07

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.92624

PM7_Total_Energy_ev -1499.53

PM7_Electronic_Energy_ev -9466.48135

PM7_Dipole_Debye 0.0925

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.518

PM7_LUMO_Energy_ev 3.811

PM7_COSMO_Area_square_ang 203.21

PM7_COSMO_Volue_cubic_ang 217.46

PM7_Electron_Affinity_ev -3.811

PM7_Ionization_Energy_ev 10.518

PM7_Energy_Gap_ev 14.329

PM7_Global_Hardness_ev 7.1645

PM7_Global_Softness_ev 0.13957708144322703

PM7_Chemical_Potential_ev -3.3535

PM7_Electronigativity_ev 3.3535

PM7_Back_Donation_Energy_ev -1.791125

PM7_Electrophilicity_ev 0.7848392944378533

OPENEYE_Name 1-isopropyl-4-methyl-cyclohexane

SMILES C1CC(CCC1C)C(C)C

Canonical_SMILES C[C@@H]1CC[C@H](CC1)C(C)C

InChI 1/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3

InChI_3D 1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3/t9-,10-

AuxInfo 1/0/N:8,9,7,1,2,3,4,10,5,6/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;;;s6s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-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;-.321,-.3833,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.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 ChEBI25826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25826.sdf

Formula	C₁₀H₂₀
MW	140.27
InChIKey	CFJYNSNXFXLKNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	30
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	4.65
logP	3.4687
PSA	0
MR	48.07
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.92624
PM7_Total_Energy_ev	-1499.53
PM7_Electronic_Energy_ev	-9466.48135
PM7_Dipole_Debye	0.0925
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.518
PM7_LUMO_Energy_ev	3.811
PM7_COSMO_Area_square_ang	203.21
PM7_COSMO_Volue_cubic_ang	217.46
PM7_Electron_Affinity_ev	-3.811
PM7_Ionization_Energy_ev	10.518
PM7_Energy_Gap_ev	14.329
PM7_Global_Hardness_ev	7.1645
PM7_Global_Softness_ev	0.13957708144322703
PM7_Chemical_Potential_ev	-3.3535
PM7_Electronigativity_ev	3.3535
PM7_Back_Donation_Energy_ev	-1.791125
PM7_Electrophilicity_ev	0.7848392944378533
OPENEYE_Name	1-isopropyl-4-methyl-cyclohexane
SMILES	C1CC(CCC1C)C(C)C
Canonical_SMILES	C[C@@H]1CC[C@H](CC1)C(C)C
InChI	1/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3
InChI_3D	1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3/t9-,10-
AuxInfo	1/0/N:8,9,7,1,2,3,4,10,5,6/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;;;s6s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-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;-.321,-.3833,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.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	ChEBI25826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25826.sdf