CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16931 (6008)

Formula C₆H₁₂O₂

MW 116.16

InChIKey PFURGBBHAOXLIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 0.35

logP 0.2822

PSA 40.46

MR 31.1656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.59128

PM7_Total_Energy_ev -1490.13664

PM7_Electronic_Energy_ev -7129.59787

PM7_Dipole_Debye 2.6829

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.419

PM7_LUMO_Energy_ev 2.599

PM7_COSMO_Area_square_ang 152.99

PM7_COSMO_Volue_cubic_ang 152.58

PM7_Electron_Affinity_ev -2.599

PM7_Ionization_Energy_ev 10.419

PM7_Energy_Gap_ev 13.018

PM7_Global_Hardness_ev 6.509

PM7_Global_Softness_ev 0.15363343063450607

PM7_Chemical_Potential_ev -3.91

PM7_Electronigativity_ev 3.91

PM7_Back_Donation_Energy_ev -1.62725

PM7_Electrophilicity_ev 1.174381625441696

OPENEYE_Name (1~{R},2~{R})-cyclohexane-1,2-diol

SMILES C1CCC(C(C1)O)O

Canonical_SMILES O[C@@H]1CCCC[C@H]1O

InChI 1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2

InChI_3D 1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI16931;ChEBI24567_s0;ChEBI32329

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16931.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16931.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16931.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	PFURGBBHAOXLIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	0.35
logP	0.2822
PSA	40.46
MR	31.1656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.59128
PM7_Total_Energy_ev	-1490.13664
PM7_Electronic_Energy_ev	-7129.59787
PM7_Dipole_Debye	2.6829
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.419
PM7_LUMO_Energy_ev	2.599
PM7_COSMO_Area_square_ang	152.99
PM7_COSMO_Volue_cubic_ang	152.58
PM7_Electron_Affinity_ev	-2.599
PM7_Ionization_Energy_ev	10.419
PM7_Energy_Gap_ev	13.018
PM7_Global_Hardness_ev	6.509
PM7_Global_Softness_ev	0.15363343063450607
PM7_Chemical_Potential_ev	-3.91
PM7_Electronigativity_ev	3.91
PM7_Back_Donation_Energy_ev	-1.62725
PM7_Electrophilicity_ev	1.174381625441696
OPENEYE_Name	(1~{R},2~{R})-cyclohexane-1,2-diol
SMILES	C1CCC(C(C1)O)O
Canonical_SMILES	O[C@@H]1CCCC[C@H]1O
InChI	1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2
InChI_3D	1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI16931;ChEBI24567_s0;ChEBI32329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16931.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16931.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16931.sdf