CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02210 (2462)

Formula C₆H₁₄O₂

MW 118.18

InChIKey XXMIOPMDWAUFGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 8

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 0.42

logP 0.5314

PSA 40.46

MR 33.2796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.98076

PM7_Total_Energy_ev -1517.03491

PM7_Electronic_Energy_ev -6804.67163

PM7_Dipole_Debye 0.00912

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.587

PM7_LUMO_Energy_ev 2.747

PM7_COSMO_Area_square_ang 179.11

PM7_COSMO_Volue_cubic_ang 168.06

PM7_Electron_Affinity_ev -2.747

PM7_Ionization_Energy_ev 10.587

PM7_Energy_Gap_ev 13.334

PM7_Global_Hardness_ev 6.667

PM7_Global_Softness_ev 0.14999250037498124

PM7_Chemical_Potential_ev -3.92

PM7_Electronigativity_ev 3.92

PM7_Back_Donation_Energy_ev -1.66675

PM7_Electrophilicity_ev 1.152422378881056

OPENEYE_Name hexane-1,6-diol

SMILES C(CCCO)CCO

Canonical_SMILES OCCCCCCO

InChI 1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChI_3D 1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;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;-3.25,-.433,0;4.25,.433,0;

Duplicates DB02210

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02210.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02210.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02210.sdf

Formula	C₆H₁₄O₂
MW	118.18
InChIKey	XXMIOPMDWAUFGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	8
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	0.42
logP	0.5314
PSA	40.46
MR	33.2796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.98076
PM7_Total_Energy_ev	-1517.03491
PM7_Electronic_Energy_ev	-6804.67163
PM7_Dipole_Debye	0.00912
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.587
PM7_LUMO_Energy_ev	2.747
PM7_COSMO_Area_square_ang	179.11
PM7_COSMO_Volue_cubic_ang	168.06
PM7_Electron_Affinity_ev	-2.747
PM7_Ionization_Energy_ev	10.587
PM7_Energy_Gap_ev	13.334
PM7_Global_Hardness_ev	6.667
PM7_Global_Softness_ev	0.14999250037498124
PM7_Chemical_Potential_ev	-3.92
PM7_Electronigativity_ev	3.92
PM7_Back_Donation_Energy_ev	-1.66675
PM7_Electrophilicity_ev	1.152422378881056
OPENEYE_Name	hexane-1,6-diol
SMILES	C(CCCO)CCO
Canonical_SMILES	OCCCCCCO
InChI	1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI_3D	1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;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;-3.25,-.433,0;4.25,.433,0;
Duplicates	DB02210
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02210.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02210.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02210.sdf