CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02415 (2685)

Formula C₁₀H₂₂O₂S

MW 206.34

InChIKey IRJUEMKMQDEOTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.9536

PSA 56.51

MR 59.6233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.29277

PM7_Total_Energy_ev -2293.04753

PM7_Electronic_Energy_ev -13181.82818

PM7_Dipole_Debye 3.22081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev 1.206

PM7_COSMO_Area_square_ang 277.56

PM7_COSMO_Volue_cubic_ang 281.84

PM7_Electron_Affinity_ev -1.206

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -3.6595

PM7_Electronigativity_ev 3.6595

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 1.37621418662008

OPENEYE_Name 2-[(~{R})-octylsulfinyl]ethanol

SMILES CCCCCCCCS(=O)CCO

Canonical_SMILES CCCCCCCC[S@@](=O)CCO

InChI 1/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3

InChI_3D 1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13/rA:35cCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s7;s8;;s8;s9s10d11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;-1.732,9,0;0,7,0;-.866,8.5,0;.866,8.5,0;-2.5981,9.5,0;0,8,0;.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;-.5,6,0;.5,6,0;-1.982,8.567,0;-1.482,9.433,0;-.5,7,0;.5,7,0;-.616,8.933,0;-1.116,8.067,0;-3.0311,9.25,0;

Duplicates DB02415

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02415.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02415.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02415.sdf

Formula	C₁₀H₂₂O₂S
MW	206.34
InChIKey	IRJUEMKMQDEOTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.9536
PSA	56.51
MR	59.6233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.29277
PM7_Total_Energy_ev	-2293.04753
PM7_Electronic_Energy_ev	-13181.82818
PM7_Dipole_Debye	3.22081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	1.206
PM7_COSMO_Area_square_ang	277.56
PM7_COSMO_Volue_cubic_ang	281.84
PM7_Electron_Affinity_ev	-1.206
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-3.6595
PM7_Electronigativity_ev	3.6595
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	1.37621418662008
OPENEYE_Name	2-[(~{R})-octylsulfinyl]ethanol
SMILES	CCCCCCCCS(=O)CCO
Canonical_SMILES	CCCCCCCC[S@@](=O)CCO
InChI	1/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3
InChI_3D	1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13/rA:35cCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s7;s8;;s8;s9s10d11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;-1.732,9,0;0,7,0;-.866,8.5,0;.866,8.5,0;-2.5981,9.5,0;0,8,0;.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;-.5,6,0;.5,6,0;-1.982,8.567,0;-1.482,9.433,0;-.5,7,0;.5,7,0;-.616,8.933,0;-1.116,8.067,0;-3.0311,9.25,0;
Duplicates	DB02415
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02415.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02415.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02415.sdf