CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13826_s0 (11631)

Formula C₈H₁₈O₂

MW 146.23

InChIKey RWLALWYNXFYRGW-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 7

Unbranched_Chain 3

Chiral_Centers 2

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 1.55

logP 1.1659

PSA 40.46

MR 42.8936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.31894

PM7_Total_Energy_ev -1817.02206

PM7_Electronic_Energy_ev -10048.91062

PM7_Dipole_Debye 0.26284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.305

PM7_LUMO_Energy_ev 2.914

PM7_COSMO_Area_square_ang 205.59

PM7_COSMO_Volue_cubic_ang 209.32

PM7_Electron_Affinity_ev -2.914

PM7_Ionization_Energy_ev 10.305

PM7_Energy_Gap_ev 13.219

PM7_Global_Hardness_ev 6.6095

PM7_Global_Softness_ev 0.1512973749905439

PM7_Chemical_Potential_ev -3.6955

PM7_Electronigativity_ev 3.6955

PM7_Back_Donation_Energy_ev -1.652375

PM7_Electrophilicity_ev 1.0331129624026023

OPENEYE_Name (2~{S},3~{S})-2-ethylhexane-1,3-diol

SMILES CCCC(C(CC)CO)O

Canonical_SMILES CCC[C@@H]([C@H](CO)CC)O

InChI 1/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

InChI_3D 1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;;s4s6;s5s7;s6;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;-2,4,0;0,1,0;-1,4,0;0,2,0;0,5,0;0,4,0;0,3,0;0,6,0;1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,3.5,0;-2,4.5,0;-2.5,4,0;-.5,1,0;.5,1,0;-1,4.5,0;-1,3.5,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;.5,4,0;-.5,3,0;-.433,6.25,0;1.25,2.567,0;

Duplicates DB13826_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13826_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13826_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13826_s0.sdf

Formula	C₈H₁₈O₂
MW	146.23
InChIKey	RWLALWYNXFYRGW-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	7
Unbranched_Chain	3
Chiral_Centers	2
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	1.55
logP	1.1659
PSA	40.46
MR	42.8936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.31894
PM7_Total_Energy_ev	-1817.02206
PM7_Electronic_Energy_ev	-10048.91062
PM7_Dipole_Debye	0.26284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.305
PM7_LUMO_Energy_ev	2.914
PM7_COSMO_Area_square_ang	205.59
PM7_COSMO_Volue_cubic_ang	209.32
PM7_Electron_Affinity_ev	-2.914
PM7_Ionization_Energy_ev	10.305
PM7_Energy_Gap_ev	13.219
PM7_Global_Hardness_ev	6.6095
PM7_Global_Softness_ev	0.1512973749905439
PM7_Chemical_Potential_ev	-3.6955
PM7_Electronigativity_ev	3.6955
PM7_Back_Donation_Energy_ev	-1.652375
PM7_Electrophilicity_ev	1.0331129624026023
OPENEYE_Name	(2~{S},3~{S})-2-ethylhexane-1,3-diol
SMILES	CCCC(C(CC)CO)O
Canonical_SMILES	CCC[C@@H]([C@H](CO)CC)O
InChI	1/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
InChI_3D	1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;;s4s6;s5s7;s6;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;-2,4,0;0,1,0;-1,4,0;0,2,0;0,5,0;0,4,0;0,3,0;0,6,0;1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,3.5,0;-2,4.5,0;-2.5,4,0;-.5,1,0;.5,1,0;-1,4.5,0;-1,3.5,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;.5,4,0;-.5,3,0;-.433,6.25,0;1.25,2.567,0;
Duplicates	DB13826_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13826_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13826_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13826_s0.sdf