CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06862 (6182)

Formula C₉H₁₁NO₅S₂

MW 277.31

InChIKey UCQUNSCHVXCSCJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 1.7702

PSA 150.88

MR 64.056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.37971

PM7_Total_Energy_ev -3270.24879

PM7_Electronic_Energy_ev -19382.26258

PM7_Dipole_Debye 5.48194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 268.8

PM7_COSMO_Volue_cubic_ang 290.49

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.2078948183695783

OPENEYE_Name 2-hydroxy-5-(2-sulfanylethylsulfamoyl)benzoic acid

SMILES c1cc(cc(c1O)C(=O)O)S(=O)(=O)NCCS

Canonical_SMILES SCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O

InChI 1/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)

AuxInfo 1/1/N:2,1,8,9,3,6,4,5,7,10,14,11,15,12,13,16,17/E:(12,13)(14,15)/F:2,1,8,9,3,6,4,5,7,10,14,15,11,12,13,16,17/E:(14,15)/CRV:17.6/rA:28nCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;d7;;;s5;s7;s9;s6s10d12d13;s1;s2;s3;s8;s8;s9;s9;s10;s14;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;.866,4.5104,0;1.7321,5.0104,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,-1,0;2.5995,.495,0;2.5981,5.5104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-.433,4.2604,0;.433,-1.25,0;3.0322,.2444,0;2.5981,6.0104,0;

Duplicates DB06862

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06862.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06862.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06862.sdf

Formula	C₉H₁₁NO₅S₂
MW	277.31
InChIKey	UCQUNSCHVXCSCJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	1.7702
PSA	150.88
MR	64.056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.37971
PM7_Total_Energy_ev	-3270.24879
PM7_Electronic_Energy_ev	-19382.26258
PM7_Dipole_Debye	5.48194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	268.8
PM7_COSMO_Volue_cubic_ang	290.49
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.2078948183695783
OPENEYE_Name	2-hydroxy-5-(2-sulfanylethylsulfamoyl)benzoic acid
SMILES	c1cc(cc(c1O)C(=O)O)S(=O)(=O)NCCS
Canonical_SMILES	SCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O
InChI	1/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
AuxInfo	1/1/N:2,1,8,9,3,6,4,5,7,10,14,11,15,12,13,16,17/E:(12,13)(14,15)/F:2,1,8,9,3,6,4,5,7,10,14,15,11,12,13,16,17/E:(14,15)/CRV:17.6/rA:28nCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;d7;;;s5;s7;s9;s6s10d12d13;s1;s2;s3;s8;s8;s9;s9;s10;s14;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;.866,4.5104,0;1.7321,5.0104,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,-1,0;2.5995,.495,0;2.5981,5.5104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-.433,4.2604,0;.433,-1.25,0;3.0322,.2444,0;2.5981,6.0104,0;
Duplicates	DB06862
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06862.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06862.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06862.sdf