CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07483 (6931)

Formula C₁₂H₁₀O₂S

MW 218.27

InChIKey LZCLZDCSBDVAOV-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.7999

PSA 56.51

MR 61.0503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.65769

PM7_Total_Energy_ev -2375.32476

PM7_Electronic_Energy_ev -13868.65227

PM7_Dipole_Debye 2.78228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 231.26

PM7_COSMO_Volue_cubic_ang 253.51

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.558480093131548

OPENEYE_Name (~{R})-2-phenylbenzenesulfinic acid

SMILES c1ccc(cc1)c2ccccc2S(=O)O

Canonical_SMILES O[S@@](=O)c1ccccc1c1ccccc1

InChI 1/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(6,7)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/E:(2,3)(6,7)/rA:25cCCCCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;;;s12d13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;1.7424,2.763,0;2.604,4.2655,0;1.7395,3.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;3.0378,4.0168,0;

Duplicates DB07483

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07483.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07483.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07483.sdf

Formula	C₁₂H₁₀O₂S
MW	218.27
InChIKey	LZCLZDCSBDVAOV-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.7999
PSA	56.51
MR	61.0503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.65769
PM7_Total_Energy_ev	-2375.32476
PM7_Electronic_Energy_ev	-13868.65227
PM7_Dipole_Debye	2.78228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	231.26
PM7_COSMO_Volue_cubic_ang	253.51
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.558480093131548
OPENEYE_Name	(~{R})-2-phenylbenzenesulfinic acid
SMILES	c1ccc(cc1)c2ccccc2S(=O)O
Canonical_SMILES	O[S@@](=O)c1ccccc1c1ccccc1
InChI	1/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(6,7)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/E:(2,3)(6,7)/rA:25cCCCCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;;;s12d13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;1.7424,2.763,0;2.604,4.2655,0;1.7395,3.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;3.0378,4.0168,0;
Duplicates	DB07483
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07483.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07483.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07483.sdf