CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08433 (8035)

Formula C₈H₈O₃S

MW 184.21

InChIKey CILDJVVXNMDAGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

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 2.6195

PSA 51.75

MR 46.231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.87293

PM7_Total_Energy_ev -2152.06721

PM7_Electronic_Energy_ev -10748.09211

PM7_Dipole_Debye 3.22873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 201.65

PM7_COSMO_Volue_cubic_ang 203.43

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.235

PM7_Global_Hardness_ev 4.6175

PM7_Global_Softness_ev 0.2165674066053059

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.154375

PM7_Electrophilicity_ev 2.5802969409853818

OPENEYE_Name phenyl ethenesulfonate

SMILES c1ccc(cc1)OS(=O)(=O)C=C

Canonical_SMILES C=CS(=O)(=O)Oc1ccccc1

InChI 1/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2

InChI_3D 1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(4,5)(6,7)(9,10)/CRV:12.6/rA:20nCCCCCCCCOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s6;s8d9d10s11;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,6.0104,0;-1.299,6.0104,0;-2.1651,4.5104,0;

Duplicates DB08433

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08433.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08433.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08433.sdf

Formula	C₈H₈O₃S
MW	184.21
InChIKey	CILDJVVXNMDAGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
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	2.6195
PSA	51.75
MR	46.231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.87293
PM7_Total_Energy_ev	-2152.06721
PM7_Electronic_Energy_ev	-10748.09211
PM7_Dipole_Debye	3.22873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	201.65
PM7_COSMO_Volue_cubic_ang	203.43
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.235
PM7_Global_Hardness_ev	4.6175
PM7_Global_Softness_ev	0.2165674066053059
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.154375
PM7_Electrophilicity_ev	2.5802969409853818
OPENEYE_Name	phenyl ethenesulfonate
SMILES	c1ccc(cc1)OS(=O)(=O)C=C
Canonical_SMILES	C=CS(=O)(=O)Oc1ccccc1
InChI	1/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChI_3D	1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(4,5)(6,7)(9,10)/CRV:12.6/rA:20nCCCCCCCCOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s6;s8d9d10s11;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,6.0104,0;-1.299,6.0104,0;-2.1651,4.5104,0;
Duplicates	DB08433
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08433.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08433.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08433.sdf