CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179554_s0 (95527)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey IIZCEIWXLSJQFP-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 1.51

logP 1.5544

PSA 40.46

MR 50.4316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.71543

PM7_Total_Energy_ev -2090.25489

PM7_Electronic_Energy_ev -13374.0377

PM7_Dipole_Debye 4.01362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev 2.596

PM7_COSMO_Area_square_ang 213.2

PM7_COSMO_Volue_cubic_ang 237.94

PM7_Electron_Affinity_ev -2.596

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 12.451

PM7_Global_Hardness_ev 6.2255

PM7_Global_Softness_ev 0.16062966829973496

PM7_Chemical_Potential_ev -3.6295

PM7_Electronigativity_ev 3.6295

PM7_Back_Donation_Energy_ev -1.556375

PM7_Electrophilicity_ev 1.0580090153401334

OPENEYE_Name (1~{R},3~{R},4~{R})-4-isopropyl-1-methyl-cyclohexane-1,3-diol

SMILES C1CC(CC(C1C(C)C)O)(C)O

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

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

InChI_3D 1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3/t8-,9-,10-/m1/s1

AuxInfo 1/0/N:8,9,7,1,2,3,10,4,5,6,11,12/E:(1,2)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3s4;s2s3;s6;;;s4s8s9;s5;s6;s1;s1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.1275,3.3488,0;1.7656,-2.1083,0;.3569,-1.9837,0;1.1236,-1.3417,0;2.5912,.7997,0;1.1275,3.3488,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;2.9122,.4164,0;.9574,3.8189,0;

Duplicates ChEBI179554_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179554_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179554_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179554_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	IIZCEIWXLSJQFP-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	1.51
logP	1.5544
PSA	40.46
MR	50.4316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.71543
PM7_Total_Energy_ev	-2090.25489
PM7_Electronic_Energy_ev	-13374.0377
PM7_Dipole_Debye	4.01362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	2.596
PM7_COSMO_Area_square_ang	213.2
PM7_COSMO_Volue_cubic_ang	237.94
PM7_Electron_Affinity_ev	-2.596
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	12.451
PM7_Global_Hardness_ev	6.2255
PM7_Global_Softness_ev	0.16062966829973496
PM7_Chemical_Potential_ev	-3.6295
PM7_Electronigativity_ev	3.6295
PM7_Back_Donation_Energy_ev	-1.556375
PM7_Electrophilicity_ev	1.0580090153401334
OPENEYE_Name	(1~{R},3~{R},4~{R})-4-isopropyl-1-methyl-cyclohexane-1,3-diol
SMILES	C1CC(CC(C1C(C)C)O)(C)O
Canonical_SMILES	CC([C@H]1CC[C@@](C[C@H]1O)(C)O)C
InChI	1/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3
InChI_3D	1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3/t8-,9-,10-/m1/s1
AuxInfo	1/0/N:8,9,7,1,2,3,10,4,5,6,11,12/E:(1,2)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3s4;s2s3;s6;;;s4s8s9;s5;s6;s1;s1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.1275,3.3488,0;1.7656,-2.1083,0;.3569,-1.9837,0;1.1236,-1.3417,0;2.5912,.7997,0;1.1275,3.3488,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;2.9122,.4164,0;.9574,3.8189,0;
Duplicates	ChEBI179554_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179554_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179554_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179554_s0.sdf