CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03033_s0 (3312)

Formula C₇H₇O₃S

MW 171.19

InChIKey YVZWQPOTHRMEQW-NVWLUFFQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 2.1415

PSA 65.74

MR 42.1063

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.42213

PM7_Total_Energy_ev -2016.50137

PM7_Electronic_Energy_ev -9311.09275

PM7_Dipole_Debye 12.18875

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.753

PM7_LUMO_Energy_ev 3.603

PM7_COSMO_Area_square_ang 186.8

PM7_COSMO_Volue_cubic_ang 184.71

PM7_Electron_Affinity_ev -3.603

PM7_Ionization_Energy_ev 1.753

PM7_Energy_Gap_ev 5.356

PM7_Global_Hardness_ev 2.678

PM7_Global_Softness_ev 0.37341299477221807

PM7_Chemical_Potential_ev 0.925

PM7_Electronigativity_ev -0.925

PM7_Back_Donation_Energy_ev -0.6695

PM7_Electrophilicity_ev 0.15975074682598955

OPENEYE_Name 4-methoxybenzenesulfinate

SMILES c1cc(ccc1OC)S(=O)[O-]

Canonical_SMILES COc1ccc(cc1)[S@](=O)O

InChI 1/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)/p-1/fC7H7O3S/q-1

InChI_3D 1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:18cCCCCCCCO-OOSHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s6s8d9;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates DB03033_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03033_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03033_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03033_s0.sdf

Formula	C₇H₇O₃S
MW	171.19
InChIKey	YVZWQPOTHRMEQW-NVWLUFFQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	2.1415
PSA	65.74
MR	42.1063
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.42213
PM7_Total_Energy_ev	-2016.50137
PM7_Electronic_Energy_ev	-9311.09275
PM7_Dipole_Debye	12.18875
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.753
PM7_LUMO_Energy_ev	3.603
PM7_COSMO_Area_square_ang	186.8
PM7_COSMO_Volue_cubic_ang	184.71
PM7_Electron_Affinity_ev	-3.603
PM7_Ionization_Energy_ev	1.753
PM7_Energy_Gap_ev	5.356
PM7_Global_Hardness_ev	2.678
PM7_Global_Softness_ev	0.37341299477221807
PM7_Chemical_Potential_ev	0.925
PM7_Electronigativity_ev	-0.925
PM7_Back_Donation_Energy_ev	-0.6695
PM7_Electrophilicity_ev	0.15975074682598955
OPENEYE_Name	4-methoxybenzenesulfinate
SMILES	c1cc(ccc1OC)S(=O)[O-]
Canonical_SMILES	COc1ccc(cc1)[S@](=O)O
InChI	1/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)/p-1/fC7H7O3S/q-1
InChI_3D	1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:18cCCCCCCCO-OOSHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s6s8d9;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	DB03033_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03033_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03033_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03033_s0.sdf