CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179540_s0 (95513)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey WQFGPARDTSBVLU-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 4

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 1.6

logP 1.4103

PSA 40.46

MR 50.3936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.06437

PM7_Total_Energy_ev -2090.07012

PM7_Electronic_Energy_ev -13208.86765

PM7_Dipole_Debye 2.12181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev 2.393

PM7_COSMO_Area_square_ang 215.08

PM7_COSMO_Volue_cubic_ang 238.3

PM7_Electron_Affinity_ev -2.393

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 12.854

PM7_Global_Hardness_ev 6.427

PM7_Global_Softness_ev 0.1555935895441108

PM7_Chemical_Potential_ev -4.034

PM7_Electronigativity_ev 4.034

PM7_Back_Donation_Energy_ev -1.60675

PM7_Electrophilicity_ev 1.2659993776256417

OPENEYE_Name (1~{S},2~{S},3~{S},6~{R})-3-isopropyl-6-methyl-cyclohexane-1,2-diol

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

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

InChI 1/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3

InChI_3D 1S/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1

AuxInfo 1/0/N:8,9,7,1,2,10,3,4,5,6,11,12/E:(1,2)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;;;s4s8s9;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-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;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI179540_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179540_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179540_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179540_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	WQFGPARDTSBVLU-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	4
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	1.6
logP	1.4103
PSA	40.46
MR	50.3936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.06437
PM7_Total_Energy_ev	-2090.07012
PM7_Electronic_Energy_ev	-13208.86765
PM7_Dipole_Debye	2.12181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	2.393
PM7_COSMO_Area_square_ang	215.08
PM7_COSMO_Volue_cubic_ang	238.3
PM7_Electron_Affinity_ev	-2.393
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	12.854
PM7_Global_Hardness_ev	6.427
PM7_Global_Softness_ev	0.1555935895441108
PM7_Chemical_Potential_ev	-4.034
PM7_Electronigativity_ev	4.034
PM7_Back_Donation_Energy_ev	-1.60675
PM7_Electrophilicity_ev	1.2659993776256417
OPENEYE_Name	(1~{S},2~{S},3~{S},6~{R})-3-isopropyl-6-methyl-cyclohexane-1,2-diol
SMILES	C1CC(C(C(C1C)O)O)C(C)C
Canonical_SMILES	CC([C@@H]1CC[C@H]([C@@H]([C@H]1O)O)C)C
InChI	1/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3
InChI_3D	1S/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1
AuxInfo	1/0/N:8,9,7,1,2,10,3,4,5,6,11,12/E:(1,2)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;;;s4s8s9;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-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;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI179540_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179540_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179540_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179540_s0.sdf