CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08712 (8336)

Formula C₁₂H₂₂O₄S

MW 262.36

InChIKey XSZQJZYGKSSUAF-DXIHCBRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.6483

PSA 102.4

MR 71.1728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.52231

PM7_Total_Energy_ev -3130.59119

PM7_Electronic_Energy_ev -18161.12915

PM7_Dipole_Debye 2.09999

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 332.49

PM7_COSMO_Volue_cubic_ang 339.53

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -5.569

PM7_Electronigativity_ev 5.569

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 3.6461040442040913

OPENEYE_Name 11-sulfanylcarbonyloxyundecanoic acid

SMILES C(=O)(CCCCCCCCCCOC(=O)S)O

Canonical_SMILES OC(=O)CCCCCCCCCCOC(=O)S

InChI 1/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)/f/h13,17H

InChI_3D 1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)

AuxInfo 1/1/N:7,8,6,9,5,10,4,11,3,12,1,2,13,15,14,16,17/E:(13,14)/F:7,8,6,9,5,10,4,11,3,12,1,2,15,13,14,16,17/rA:39nCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;d1;d2;s1;s2s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;/rC:;-6.5,-9.5263,0;-.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;-7,-8.6602,0;-.5,.866,0;-5.5,-9.5263,0;-7,-10.3923,0;-.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;-7.5,-10.3923,0;

Duplicates DB08712

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08712.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08712.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08712.sdf

Formula	C₁₂H₂₂O₄S
MW	262.36
InChIKey	XSZQJZYGKSSUAF-DXIHCBRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.6483
PSA	102.4
MR	71.1728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.52231
PM7_Total_Energy_ev	-3130.59119
PM7_Electronic_Energy_ev	-18161.12915
PM7_Dipole_Debye	2.09999
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	332.49
PM7_COSMO_Volue_cubic_ang	339.53
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-5.569
PM7_Electronigativity_ev	5.569
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	3.6461040442040913
OPENEYE_Name	11-sulfanylcarbonyloxyundecanoic acid
SMILES	C(=O)(CCCCCCCCCCOC(=O)S)O
Canonical_SMILES	OC(=O)CCCCCCCCCCOC(=O)S
InChI	1/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)/f/h13,17H
InChI_3D	1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
AuxInfo	1/1/N:7,8,6,9,5,10,4,11,3,12,1,2,13,15,14,16,17/E:(13,14)/F:7,8,6,9,5,10,4,11,3,12,1,2,15,13,14,16,17/rA:39nCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;d1;d2;s1;s2s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;/rC:;-6.5,-9.5263,0;-.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;-7,-8.6602,0;-.5,.866,0;-5.5,-9.5263,0;-7,-10.3923,0;-.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;-7.5,-10.3923,0;
Duplicates	DB08712
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08712.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08712.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08712.sdf