CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15402 (4929)

Formula C₁₀H₂₀O

MW 156.27

InChIKey NOOLISFMXDJSKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.4395

PSA 20.23

MR 49.2318

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.49942

PM7_Total_Energy_ev -1794.73587

PM7_Electronic_Energy_ev -11341.1774

PM7_Dipole_Debye 1.74665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev 3.127

PM7_COSMO_Area_square_ang 209.27

PM7_COSMO_Volue_cubic_ang 229.01

PM7_Electron_Affinity_ev -3.127

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 13.293

PM7_Global_Hardness_ev 6.6465

PM7_Global_Softness_ev 0.1504551267584443

PM7_Chemical_Potential_ev -3.5195

PM7_Electronigativity_ev 3.5195

PM7_Back_Donation_Energy_ev -1.661625

PM7_Electrophilicity_ev 0.93183481907771

OPENEYE_Name (1~{S},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexanol

SMILES C1CC(C(CC1C)O)C(C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C

InChI 1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

InChI_3D 1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1

AuxInfo 1/0/N:8,9,7,1,2,3,10,4,5,6,11/E:(1,2)/rA:31cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;s5s8s9;s6;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-2.5025,.7032,0;-.9574,3.8189,0;

Duplicates ChEBI15402;ChEBI15409;ChEBI18451;ChEBI25187_s0;ChEBI76306;ChEBI172727_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15402.sdf

Formula	C₁₀H₂₀O
MW	156.27
InChIKey	NOOLISFMXDJSKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.4395
PSA	20.23
MR	49.2318
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.49942
PM7_Total_Energy_ev	-1794.73587
PM7_Electronic_Energy_ev	-11341.1774
PM7_Dipole_Debye	1.74665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	3.127
PM7_COSMO_Area_square_ang	209.27
PM7_COSMO_Volue_cubic_ang	229.01
PM7_Electron_Affinity_ev	-3.127
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	13.293
PM7_Global_Hardness_ev	6.6465
PM7_Global_Softness_ev	0.1504551267584443
PM7_Chemical_Potential_ev	-3.5195
PM7_Electronigativity_ev	3.5195
PM7_Back_Donation_Energy_ev	-1.661625
PM7_Electrophilicity_ev	0.93183481907771
OPENEYE_Name	(1~{S},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexanol
SMILES	C1CC(C(CC1C)O)C(C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C
InChI	1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3
InChI_3D	1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
AuxInfo	1/0/N:8,9,7,1,2,3,10,4,5,6,11/E:(1,2)/rA:31cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;s5s8s9;s6;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-2.5025,.7032,0;-.9574,3.8189,0;
Duplicates	ChEBI15402;ChEBI15409;ChEBI18451;ChEBI25187_s0;ChEBI76306;ChEBI172727_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15402.sdf