CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07518 (6974)

Formula C₈H₁₈O₄S

MW 210.29

InChIKey MHGOKSLTIUHUBF-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.103

PSA 71.98

MR 52.1908

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.86161

PM7_Total_Energy_ev -2584.40989

PM7_Electronic_Energy_ev -14719.19561

PM7_Dipole_Debye 3.83019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.287

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 247.22

PM7_COSMO_Volue_cubic_ang 259.56

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 11.287

PM7_Energy_Gap_ev 11.165

PM7_Global_Hardness_ev 5.5825

PM7_Global_Softness_ev 0.17913121361397225

PM7_Chemical_Potential_ev -5.7045

PM7_Electronigativity_ev 5.7045

PM7_Back_Donation_Energy_ev -1.395625

PM7_Electrophilicity_ev 2.9145830944917153

OPENEYE_Name [(2~{R})-2-ethylhexyl] hydrogen sulfate

SMILES CCCCC(CC)COS(=O)(=O)O

Canonical_SMILES CCCC[C@H](COS(=O)(=O)O)CC

InChI 1/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:31cCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;;s4s6s7;;;;s7;d9d10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;4,-2,0;1,0,0;4,-1,0;2,0,0;3,0,0;5,0,0;4,0,0;7,1,0;7,-1,0;8,0,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;3.5,-1,0;4.5,-1,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;4,.5,0;8.25,.433,0;

Duplicates DB07518

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07518.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07518.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07518.sdf

Formula	C₈H₁₈O₄S
MW	210.29
InChIKey	MHGOKSLTIUHUBF-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.103
PSA	71.98
MR	52.1908
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.86161
PM7_Total_Energy_ev	-2584.40989
PM7_Electronic_Energy_ev	-14719.19561
PM7_Dipole_Debye	3.83019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.287
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	247.22
PM7_COSMO_Volue_cubic_ang	259.56
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	11.287
PM7_Energy_Gap_ev	11.165
PM7_Global_Hardness_ev	5.5825
PM7_Global_Softness_ev	0.17913121361397225
PM7_Chemical_Potential_ev	-5.7045
PM7_Electronigativity_ev	5.7045
PM7_Back_Donation_Energy_ev	-1.395625
PM7_Electrophilicity_ev	2.9145830944917153
OPENEYE_Name	[(2~{R})-2-ethylhexyl] hydrogen sulfate
SMILES	CCCCC(CC)COS(=O)(=O)O
Canonical_SMILES	CCCC[C@H](COS(=O)(=O)O)CC
InChI	1/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:31cCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;;s4s6s7;;;;s7;d9d10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;4,-2,0;1,0,0;4,-1,0;2,0,0;3,0,0;5,0,0;4,0,0;7,1,0;7,-1,0;8,0,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;3.5,-1,0;4.5,-1,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;4,.5,0;8.25,.433,0;
Duplicates	DB07518
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07518.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07518.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07518.sdf