CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39422 (12754)

Formula C₈H₁₈O₃S

MW 194.29

InChIKey WLGDAKIJYPIYLR-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.3155

PSA 62.75

MR 51.1058

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.33295

PM7_Total_Energy_ev -2289.49791

PM7_Electronic_Energy_ev -12205.27763

PM7_Dipole_Debye 3.74403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.193

PM7_LUMO_Energy_ev 0.586

PM7_COSMO_Area_square_ang 246.16

PM7_COSMO_Volue_cubic_ang 248.62

PM7_Electron_Affinity_ev -0.586

PM7_Ionization_Energy_ev 11.193

PM7_Energy_Gap_ev 11.779

PM7_Global_Hardness_ev 5.8895

PM7_Global_Softness_ev 0.16979370065370575

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -1.472375

PM7_Electrophilicity_ev 2.38790323881484

OPENEYE_Name octane-1-sulfonic acid

SMILES CCCCCCCCS(=O)(=O)O

Canonical_SMILES CCCCCCCCS(=O)(=O)O

InChI 1/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12/E:(10,11)/CRV:12.6/rA:30nCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;;;s8d9d10s11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;-1,8,0;1,8,0;0,9,0;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;-.5,7,0;.5,7,0;-.433,9.25,0;

Duplicates ChEBI39422

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39422.sdf

Formula	C₈H₁₈O₃S
MW	194.29
InChIKey	WLGDAKIJYPIYLR-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.3155
PSA	62.75
MR	51.1058
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.33295
PM7_Total_Energy_ev	-2289.49791
PM7_Electronic_Energy_ev	-12205.27763
PM7_Dipole_Debye	3.74403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.193
PM7_LUMO_Energy_ev	0.586
PM7_COSMO_Area_square_ang	246.16
PM7_COSMO_Volue_cubic_ang	248.62
PM7_Electron_Affinity_ev	-0.586
PM7_Ionization_Energy_ev	11.193
PM7_Energy_Gap_ev	11.779
PM7_Global_Hardness_ev	5.8895
PM7_Global_Softness_ev	0.16979370065370575
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-1.472375
PM7_Electrophilicity_ev	2.38790323881484
OPENEYE_Name	octane-1-sulfonic acid
SMILES	CCCCCCCCS(=O)(=O)O
Canonical_SMILES	CCCCCCCCS(=O)(=O)O
InChI	1/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12/E:(10,11)/CRV:12.6/rA:30nCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;;;s8d9d10s11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;-1,8,0;1,8,0;0,9,0;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;-.5,7,0;.5,7,0;-.433,9.25,0;
Duplicates	ChEBI39422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39422.sdf