CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195099 (108295)

Formula C₁₁H₁₂O₂S

MW 208.27

InChIKey KFDYJVLPKDVZJC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 5

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 1.86

logP 2.8652

PSA 62.6

MR 60.3168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.2883

PM7_Total_Energy_ev -2280.3435

PM7_Electronic_Energy_ev -11979.28331

PM7_Dipole_Debye 0.24509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 250.3

PM7_COSMO_Volue_cubic_ang 252.34

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.421146757361163

OPENEYE_Name 3-[(~{E})-styryl]sulfanylpropanoic acid

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

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

InChI 1/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)/f/h12H

InChI_3D 1S/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)/b8-6+

AuxInfo 1/1/N:1,2,3,4,5,7,10,8,11,6,9,12,13,14/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,7,10,8,11,6,9,13,12,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s10;d9;s9;s8s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s13;/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;-3.4641,6.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-3.4641,7.0104,0;-4.3301,5.5104,0;-.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;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-4.7631,5.7604,0;

Duplicates ChEBI195099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195099.sdf

Formula	C₁₁H₁₂O₂S
MW	208.27
InChIKey	KFDYJVLPKDVZJC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	5
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	1.86
logP	2.8652
PSA	62.6
MR	60.3168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.2883
PM7_Total_Energy_ev	-2280.3435
PM7_Electronic_Energy_ev	-11979.28331
PM7_Dipole_Debye	0.24509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	250.3
PM7_COSMO_Volue_cubic_ang	252.34
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.421146757361163
OPENEYE_Name	3-[(~{E})-styryl]sulfanylpropanoic acid
SMILES	c1ccc(cc1)C=CSCCC(=O)O
Canonical_SMILES	OC(=O)CCS/C=C/c1ccccc1
InChI	1/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)/f/h12H
InChI_3D	1S/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)/b8-6+
AuxInfo	1/1/N:1,2,3,4,5,7,10,8,11,6,9,12,13,14/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,7,10,8,11,6,9,13,12,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s10;d9;s9;s8s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s13;/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;-3.4641,6.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-3.4641,7.0104,0;-4.3301,5.5104,0;-.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;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-4.7631,5.7604,0;
Duplicates	ChEBI195099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195099.sdf