CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14589_s0 (11907)

Formula C₈H₁₈O₂

MW 146.23

InChIKey AEIJTFQOBWATKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 6

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 1.67

logP 1.31

PSA 40.46

MR 42.8936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.29099

PM7_Total_Energy_ev -1817.08202

PM7_Electronic_Energy_ev -9478.75895

PM7_Dipole_Debye 2.84997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.401

PM7_LUMO_Energy_ev 2.316

PM7_COSMO_Area_square_ang 214.26

PM7_COSMO_Volue_cubic_ang 210.56

PM7_Electron_Affinity_ev -2.316

PM7_Ionization_Energy_ev 10.401

PM7_Energy_Gap_ev 12.717

PM7_Global_Hardness_ev 6.3585

PM7_Global_Softness_ev 0.15726979633561375

PM7_Chemical_Potential_ev -4.0425

PM7_Electronigativity_ev 4.0425

PM7_Back_Donation_Energy_ev -1.589625

PM7_Electrophilicity_ev 1.28503627034678

OPENEYE_Name (2~{S})-octane-1,2-diol

SMILES CCCCCCC(CO)O

Canonical_SMILES CCCCCC[C@@H](CO)O

InChI 1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

InChI_3D 1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s6s7;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,7,0;0,6,0;0,8,0;-1,6,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,7,0;.5,7,0;.5,6,0;-.433,8.25,0;-1.25,5.567,0;

Duplicates DB14589_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14589_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14589_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14589_s0.sdf

Formula	C₈H₁₈O₂
MW	146.23
InChIKey	AEIJTFQOBWATKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	6
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	1.67
logP	1.31
PSA	40.46
MR	42.8936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.29099
PM7_Total_Energy_ev	-1817.08202
PM7_Electronic_Energy_ev	-9478.75895
PM7_Dipole_Debye	2.84997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.401
PM7_LUMO_Energy_ev	2.316
PM7_COSMO_Area_square_ang	214.26
PM7_COSMO_Volue_cubic_ang	210.56
PM7_Electron_Affinity_ev	-2.316
PM7_Ionization_Energy_ev	10.401
PM7_Energy_Gap_ev	12.717
PM7_Global_Hardness_ev	6.3585
PM7_Global_Softness_ev	0.15726979633561375
PM7_Chemical_Potential_ev	-4.0425
PM7_Electronigativity_ev	4.0425
PM7_Back_Donation_Energy_ev	-1.589625
PM7_Electrophilicity_ev	1.28503627034678
OPENEYE_Name	(2~{S})-octane-1,2-diol
SMILES	CCCCCCC(CO)O
Canonical_SMILES	CCCCCC[C@@H](CO)O
InChI	1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
InChI_3D	1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s6s7;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,7,0;0,6,0;0,8,0;-1,6,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,7,0;.5,7,0;.5,6,0;-.433,8.25,0;-1.25,5.567,0;
Duplicates	DB14589_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14589_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14589_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14589_s0.sdf