CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109771_s0 (10524)

Formula C₁₁H₁₄O₂S

MW 210.29

InChIKey VELDHFUARGRFNV-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.4207

PSA 76.1

MR 60.3368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.83631

PM7_Total_Energy_ev -2307.84498

PM7_Electronic_Energy_ev -14002.69908

PM7_Dipole_Debye 2.27975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 234.61

PM7_COSMO_Volue_cubic_ang 264.06

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.6648981026001404

OPENEYE_Name (2~{R},3~{S})-3-phenyl-2-(sulfanylmethyl)butanoic acid

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

Canonical_SMILES SC[C@H]([C@@H](c1ccccc1)C)C(=O)O

InChI 1/C11H14O2S/c1-8(10(7-14)11(12)13)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H14O2S/c1-8(10(7-14)11(12)13)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,10,6,11,7,12,13,14/E:(3,4)(5,6)(12,13)/F:8,1,2,3,4,5,9,10,6,11,7,13,12,14/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s8;s7s9s10;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;-1,3.7604,0;2,3.7604,0;0,3.7604,0;1,3.7604,0;1.866,5.2604,0;.134,5.2604,0;3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2,4.2604,0;2,3.2604,0;0,4.2604,0;1,3.2604,0;.134,5.7604,0;3.25,4.1934,0;

Duplicates CHEMBL109771_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109771_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109771_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109771_s0.sdf

Formula	C₁₁H₁₄O₂S
MW	210.29
InChIKey	VELDHFUARGRFNV-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.4207
PSA	76.1
MR	60.3368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.83631
PM7_Total_Energy_ev	-2307.84498
PM7_Electronic_Energy_ev	-14002.69908
PM7_Dipole_Debye	2.27975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	234.61
PM7_COSMO_Volue_cubic_ang	264.06
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.6648981026001404
OPENEYE_Name	(2~{R},3~{S})-3-phenyl-2-(sulfanylmethyl)butanoic acid
SMILES	c1ccc(cc1)C(C)C(C(=O)O)CS
Canonical_SMILES	SC[C@H]([C@@H](c1ccccc1)C)C(=O)O
InChI	1/C11H14O2S/c1-8(10(7-14)11(12)13)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H14O2S/c1-8(10(7-14)11(12)13)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,10,6,11,7,12,13,14/E:(3,4)(5,6)(12,13)/F:8,1,2,3,4,5,9,10,6,11,7,13,12,14/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s8;s7s9s10;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;-1,3.7604,0;2,3.7604,0;0,3.7604,0;1,3.7604,0;1.866,5.2604,0;.134,5.2604,0;3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2,4.2604,0;2,3.2604,0;0,4.2604,0;1,3.2604,0;.134,5.7604,0;3.25,4.1934,0;
Duplicates	CHEMBL109771_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109771_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109771_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109771_s0.sdf