CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44630 (13409)

Formula C₈H₁₈O₂

MW 146.23

InChIKey OEIJHBUUFURJLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

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 1.41

logP 1.3116

PSA 40.46

MR 42.8936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.94674

PM7_Total_Energy_ev -1816.95552

PM7_Electronic_Energy_ev -9166.63693

PM7_Dipole_Debye 0.00403

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.566

PM7_LUMO_Energy_ev 2.808

PM7_COSMO_Area_square_ang 218.76

PM7_COSMO_Volue_cubic_ang 211.15

PM7_Electron_Affinity_ev -2.808

PM7_Ionization_Energy_ev 10.566

PM7_Energy_Gap_ev 13.374

PM7_Global_Hardness_ev 6.687

PM7_Global_Softness_ev 0.14954389113204725

PM7_Chemical_Potential_ev -3.879

PM7_Electronigativity_ev 3.879

PM7_Back_Donation_Energy_ev -1.67175

PM7_Electrophilicity_ev 1.1250666218034993

OPENEYE_Name octane-1,8-diol

SMILES C(CCCCO)CCCO

Canonical_SMILES OCCCCCCCCO

InChI 1/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

InChI_3D 1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4.25,-.433,0;5.25,.433,0;

Duplicates ChEBI44630

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44630.sdf

Formula	C₈H₁₈O₂
MW	146.23
InChIKey	OEIJHBUUFURJLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
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	1.41
logP	1.3116
PSA	40.46
MR	42.8936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.94674
PM7_Total_Energy_ev	-1816.95552
PM7_Electronic_Energy_ev	-9166.63693
PM7_Dipole_Debye	0.00403
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.566
PM7_LUMO_Energy_ev	2.808
PM7_COSMO_Area_square_ang	218.76
PM7_COSMO_Volue_cubic_ang	211.15
PM7_Electron_Affinity_ev	-2.808
PM7_Ionization_Energy_ev	10.566
PM7_Energy_Gap_ev	13.374
PM7_Global_Hardness_ev	6.687
PM7_Global_Softness_ev	0.14954389113204725
PM7_Chemical_Potential_ev	-3.879
PM7_Electronigativity_ev	3.879
PM7_Back_Donation_Energy_ev	-1.67175
PM7_Electrophilicity_ev	1.1250666218034993
OPENEYE_Name	octane-1,8-diol
SMILES	C(CCCCO)CCCO
Canonical_SMILES	OCCCCCCCCO
InChI	1/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChI_3D	1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4.25,-.433,0;5.25,.433,0;
Duplicates	ChEBI44630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44630.sdf