CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08171 (7741)

Formula C₁₁H₂₂O₂S

MW 218.35

InChIKey GWOLZNVIRIHJHB-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.5117

PSA 76.1

MR 64.6918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.73986

PM7_Total_Energy_ev -2417.15931

PM7_Electronic_Energy_ev -13926.04164

PM7_Dipole_Debye 0.14853

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 295.62

PM7_COSMO_Volue_cubic_ang 301.19

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.4402134743096817

OPENEYE_Name 11-sulfanylundecanoic acid

SMILES C(=O)(CCCCCCCCCCS)O

Canonical_SMILES SCCCCCCCCCCC(=O)O

InChI 1/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)/f/h12H

InChI_3D 1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)

AuxInfo 1/1/N:6,7,5,8,4,9,3,10,2,11,1,12,13,14/E:(12,13)/F:6,7,5,8,4,9,3,10,2,11,1,13,12,14/rA:36nCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;1,0,0;-.5,.866,0;-5.5,-9.5263,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.25,1.299,0;-5.25,-9.9593,0;

Duplicates DB08171

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08171.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08171.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08171.sdf

Formula	C₁₁H₂₂O₂S
MW	218.35
InChIKey	GWOLZNVIRIHJHB-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.5117
PSA	76.1
MR	64.6918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.73986
PM7_Total_Energy_ev	-2417.15931
PM7_Electronic_Energy_ev	-13926.04164
PM7_Dipole_Debye	0.14853
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	295.62
PM7_COSMO_Volue_cubic_ang	301.19
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.4402134743096817
OPENEYE_Name	11-sulfanylundecanoic acid
SMILES	C(=O)(CCCCCCCCCCS)O
Canonical_SMILES	SCCCCCCCCCCC(=O)O
InChI	1/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
AuxInfo	1/1/N:6,7,5,8,4,9,3,10,2,11,1,12,13,14/E:(12,13)/F:6,7,5,8,4,9,3,10,2,11,1,13,12,14/rA:36nCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;1,0,0;-.5,.866,0;-5.5,-9.5263,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.25,1.299,0;-5.25,-9.9593,0;
Duplicates	DB08171
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08171.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08171.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08171.sdf