CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179938_s0 (95859)

Formula C₈H₁₆O₂

MW 144.21

InChIKey QTHIKVMVWXLPKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

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 0.73

logP 1.086

PSA 40.46

MR 42.4196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.05585

PM7_Total_Energy_ev -1789.25514

PM7_Electronic_Energy_ev -9488.63187

PM7_Dipole_Debye 2.62908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev 1.168

PM7_COSMO_Area_square_ang 197.26

PM7_COSMO_Volue_cubic_ang 207.93

PM7_Electron_Affinity_ev -1.168

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 10.835

PM7_Global_Hardness_ev 5.4175

PM7_Global_Softness_ev 0.18458698661744347

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.354375

PM7_Electrophilicity_ev 1.6666589986155975

OPENEYE_Name (~{Z},3~{R})-oct-5-ene-1,3-diol

SMILES C(=CCC(CCO)O)CC

Canonical_SMILES OCC[C@@H](C/C=CCC)O

InChI 1/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h3-4,8-10H,2,5-7H2,1H3

InChI_3D 1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h3-4,8-10H,2,5-7H2,1H3/b4-3-/t8-/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,7,8,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;s1s3;s2;;s6;s5s6;s7;s8;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;2,-5.1962,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;2.5,-5.1962,0;1.366,-1.5981,0;

Duplicates ChEBI179938_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179938_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179938_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179938_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	QTHIKVMVWXLPKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
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	0.73
logP	1.086
PSA	40.46
MR	42.4196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.05585
PM7_Total_Energy_ev	-1789.25514
PM7_Electronic_Energy_ev	-9488.63187
PM7_Dipole_Debye	2.62908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	1.168
PM7_COSMO_Area_square_ang	197.26
PM7_COSMO_Volue_cubic_ang	207.93
PM7_Electron_Affinity_ev	-1.168
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	10.835
PM7_Global_Hardness_ev	5.4175
PM7_Global_Softness_ev	0.18458698661744347
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.354375
PM7_Electrophilicity_ev	1.6666589986155975
OPENEYE_Name	(~{Z},3~{R})-oct-5-ene-1,3-diol
SMILES	C(=CCC(CCO)O)CC
Canonical_SMILES	OCC[C@@H](C/C=CCC)O
InChI	1/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h3-4,8-10H,2,5-7H2,1H3
InChI_3D	1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h3-4,8-10H,2,5-7H2,1H3/b4-3-/t8-/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,7,8,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;s1s3;s2;;s6;s5s6;s7;s8;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;2,-5.1962,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;2.5,-5.1962,0;1.366,-1.5981,0;
Duplicates	ChEBI179938_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179938_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179938_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179938_s0.sdf