CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16053 (5366)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey LMXFTMYMHGYJEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.5544

PSA 40.46

MR 50.4316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.77317

PM7_Total_Energy_ev -2089.97442

PM7_Electronic_Energy_ev -13229.52636

PM7_Dipole_Debye 3.13304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev 2.965

PM7_COSMO_Area_square_ang 216.16

PM7_COSMO_Volue_cubic_ang 240.78

PM7_Electron_Affinity_ev -2.965

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 13.035

PM7_Global_Hardness_ev 6.5175

PM7_Global_Softness_ev 0.1534330648254699

PM7_Chemical_Potential_ev -3.5525

PM7_Electronigativity_ev 3.5525

PM7_Back_Donation_Energy_ev -1.629375

PM7_Electrophilicity_ev 0.9681822976601457

OPENEYE_Name (1~{R},2~{R},5~{R})-2-(1-hydroxy-1-methyl-ethyl)-5-methyl-cyclohexanol

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

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

InChI 1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3

InChI_3D 1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;s5s8s9;s6;s10;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/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;-2.4147,.211,0;.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;-.9574,3.8189,0;-2.7971,-.1112,0;

Duplicates ChEBI16053;ChEBI48250_s0;ChEBI48251;ChEBI48255;ChEBI48256;ChEBI48258;ChEBI48260

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16053.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	LMXFTMYMHGYJEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.5544
PSA	40.46
MR	50.4316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.77317
PM7_Total_Energy_ev	-2089.97442
PM7_Electronic_Energy_ev	-13229.52636
PM7_Dipole_Debye	3.13304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	2.965
PM7_COSMO_Area_square_ang	216.16
PM7_COSMO_Volue_cubic_ang	240.78
PM7_Electron_Affinity_ev	-2.965
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	13.035
PM7_Global_Hardness_ev	6.5175
PM7_Global_Softness_ev	0.1534330648254699
PM7_Chemical_Potential_ev	-3.5525
PM7_Electronigativity_ev	3.5525
PM7_Back_Donation_Energy_ev	-1.629375
PM7_Electrophilicity_ev	0.9681822976601457
OPENEYE_Name	(1~{R},2~{R},5~{R})-2-(1-hydroxy-1-methyl-ethyl)-5-methyl-cyclohexanol
SMILES	C1CC(C(CC1C)O)C(C)(C)O
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)O)C(O)(C)C
InChI	1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3
InChI_3D	1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;s5s8s9;s6;s10;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/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;-2.4147,.211,0;.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;-.9574,3.8189,0;-2.7971,-.1112,0;
Duplicates	ChEBI16053;ChEBI48250_s0;ChEBI48251;ChEBI48255;ChEBI48256;ChEBI48258;ChEBI48260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16053.sdf