CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195098 (108294)

Formula C₁₀H₁₀O₂S

MW 194.25

InChIKey IUEVBKDVPSQVLM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 4

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 1.77

logP 2.4751

PSA 62.6

MR 55.5098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.4387

PM7_Total_Energy_ev -2130.26077

PM7_Electronic_Energy_ev -10641.57236

PM7_Dipole_Debye 2.84538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 231.59

PM7_COSMO_Volue_cubic_ang 231.25

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.493836978131213

OPENEYE_Name 2-[(~{E})-styryl]sulfanylacetic acid

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

Canonical_SMILES OC(=O)CS/C=C/c1ccccc1

InChI 1/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6+

AuxInfo 1/1/N:1,2,3,4,5,7,8,10,6,9,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,8,10,6,9,12,11,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;d9;s9;s8s10;s1;s2;s3;s4;s5;s7;s8;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;-3.4641,5.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-3.8971,5.2604,0;

Duplicates ChEBI195098

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195098.sdf

Formula	C₁₀H₁₀O₂S
MW	194.25
InChIKey	IUEVBKDVPSQVLM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	4
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	1.77
logP	2.4751
PSA	62.6
MR	55.5098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.4387
PM7_Total_Energy_ev	-2130.26077
PM7_Electronic_Energy_ev	-10641.57236
PM7_Dipole_Debye	2.84538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	231.59
PM7_COSMO_Volue_cubic_ang	231.25
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.493836978131213
OPENEYE_Name	2-[(~{E})-styryl]sulfanylacetic acid
SMILES	c1ccc(cc1)C=CSCC(=O)O
Canonical_SMILES	OC(=O)CS/C=C/c1ccccc1
InChI	1/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6+
AuxInfo	1/1/N:1,2,3,4,5,7,8,10,6,9,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,8,10,6,9,12,11,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;d9;s9;s8s10;s1;s2;s3;s4;s5;s7;s8;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;-3.4641,5.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-3.8971,5.2604,0;
Duplicates	ChEBI195098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195098.sdf