CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179534_s0 (95508)

Formula C₆H₁₄O₂

MW 118.18

InChIKey UNVGBIALRHLALK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

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 0.46

logP 0.5298

PSA 40.46

MR 33.2796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.71059

PM7_Total_Energy_ev -1517.19415

PM7_Electronic_Energy_ev -6982.46278

PM7_Dipole_Debye 2.53088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.492

PM7_LUMO_Energy_ev 2.884

PM7_COSMO_Area_square_ang 176.1

PM7_COSMO_Volue_cubic_ang 167.89

PM7_Electron_Affinity_ev -2.884

PM7_Ionization_Energy_ev 10.492

PM7_Energy_Gap_ev 13.376

PM7_Global_Hardness_ev 6.688

PM7_Global_Softness_ev 0.14952153110047847

PM7_Chemical_Potential_ev -3.804

PM7_Electronigativity_ev 3.804

PM7_Back_Donation_Energy_ev -1.672

PM7_Electrophilicity_ev 1.0818193779904306

OPENEYE_Name (5~{R})-hexane-1,5-diol

SMILES CC(CCCCO)O

Canonical_SMILES OCCCC[C@H](O)C

InChI 1/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3

InChI_3D 1S/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:22cCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;0,3,0;0,4,0;0,2,0;0,5,0;0,1,0;0,6,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;.5,1,0;-.433,6.25,0;-1.25,.567,0;

Duplicates ChEBI179534_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179534_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179534_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179534_s0.sdf

Formula	C₆H₁₄O₂
MW	118.18
InChIKey	UNVGBIALRHLALK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
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	0.46
logP	0.5298
PSA	40.46
MR	33.2796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.71059
PM7_Total_Energy_ev	-1517.19415
PM7_Electronic_Energy_ev	-6982.46278
PM7_Dipole_Debye	2.53088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.492
PM7_LUMO_Energy_ev	2.884
PM7_COSMO_Area_square_ang	176.1
PM7_COSMO_Volue_cubic_ang	167.89
PM7_Electron_Affinity_ev	-2.884
PM7_Ionization_Energy_ev	10.492
PM7_Energy_Gap_ev	13.376
PM7_Global_Hardness_ev	6.688
PM7_Global_Softness_ev	0.14952153110047847
PM7_Chemical_Potential_ev	-3.804
PM7_Electronigativity_ev	3.804
PM7_Back_Donation_Energy_ev	-1.672
PM7_Electrophilicity_ev	1.0818193779904306
OPENEYE_Name	(5~{R})-hexane-1,5-diol
SMILES	CC(CCCCO)O
Canonical_SMILES	OCCCC[C@H](O)C
InChI	1/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3
InChI_3D	1S/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:22cCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;0,3,0;0,4,0;0,2,0;0,5,0;0,1,0;0,6,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;.5,1,0;-.433,6.25,0;-1.25,.567,0;
Duplicates	ChEBI179534_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179534_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179534_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179534_s0.sdf