CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15992 (12711)

Formula C₇H₈O₅S

MW 204.2

InChIKey QDRCGSIKAHSALR-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 1.7283

PSA 92.21

MR 44.8158

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.12236

PM7_Total_Energy_ev -2620.57322

PM7_Electronic_Energy_ev -13204.1889

PM7_Dipole_Debye 3.37094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 205.39

PM7_COSMO_Volue_cubic_ang 208.1

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.872438670411985

OPENEYE_Name 4-hydroxy-3-methoxy-benzenesulfonic acid

SMILES c1cc(cc(c1O)OC)S(=O)(=O)O

Canonical_SMILES COc1cc(ccc1O)S(=O)(=O)O

InChI 1/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)/f/h9H

InChI_3D 1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)

AuxInfo 1/1/N:7,2,1,3,6,4,5,10,8,9,11,12,13/E:(9,10,11)/F:7,2,1,3,6,4,5,10,11,8,9,12,13/E:(10,11)/CRV:13.6/rA:21nCCCCCCCOOOOOSHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;;s5s7;s6d8d9s11;s1;s2;s3;s7;s7;s7;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,4.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.433,-1.25,0;-.433,4.2604,0;

Duplicates DB15992

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15992.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15992.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15992.sdf

Formula	C₇H₈O₅S
MW	204.2
InChIKey	QDRCGSIKAHSALR-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	1.7283
PSA	92.21
MR	44.8158
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.12236
PM7_Total_Energy_ev	-2620.57322
PM7_Electronic_Energy_ev	-13204.1889
PM7_Dipole_Debye	3.37094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	205.39
PM7_COSMO_Volue_cubic_ang	208.1
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.872438670411985
OPENEYE_Name	4-hydroxy-3-methoxy-benzenesulfonic acid
SMILES	c1cc(cc(c1O)OC)S(=O)(=O)O
Canonical_SMILES	COc1cc(ccc1O)S(=O)(=O)O
InChI	1/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)/f/h9H
InChI_3D	1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)
AuxInfo	1/1/N:7,2,1,3,6,4,5,10,8,9,11,12,13/E:(9,10,11)/F:7,2,1,3,6,4,5,10,11,8,9,12,13/E:(10,11)/CRV:13.6/rA:21nCCCCCCCOOOOOSHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;;s5s7;s6d8d9s11;s1;s2;s3;s7;s7;s7;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,4.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.433,-1.25,0;-.433,4.2604,0;
Duplicates	DB15992
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15992.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15992.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15992.sdf