CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110056_s0 (10843)

Formula C₁₄H₁₄O₂S

MW 246.32

InChIKey DTGOMEJKRLLWSG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 2.74

logP 3.0129

PSA 76.1

MR 73.0358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.63627

PM7_Total_Energy_ev -2676.11227

PM7_Electronic_Energy_ev -17086.9972

PM7_Dipole_Debye 3.16234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 269.46

PM7_COSMO_Volue_cubic_ang 297.02

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.774828563341301

OPENEYE_Name (2~{R})-2-(2-naphthylmethyl)-3-sulfanyl-propanoic acid

SMILES c1ccc2cc(ccc2c1)CC(C(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)O)Cc1ccc2c(c1)cccc2

InChI 1/C14H14O2S/c15-14(16)13(9-17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17H,8-9H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H14O2S/c15-14(16)13(9-17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17H,8-9H2,(H,15,16)/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,13,10,8,9,14,11,15,16,17/E:(15,16)/F:1,2,3,4,6,5,7,12,13,10,8,9,14,11,16,15,17/rA:31cCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10;;s11s12s13;d11;s11;s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s16;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.7055,1.1425,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;5.2057,.2763,0;6.7055,1.1427,0;6.9371,3.0088,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.5895,1.0752,0;5.8211,2.9415,0;6.3213,2.0757,0;4.9552,2.4413,0;6.9556,.7098,0;6.9369,3.5088,0;

Duplicates CHEMBL110056_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110056_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110056_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110056_s0.sdf

Formula	C₁₄H₁₄O₂S
MW	246.32
InChIKey	DTGOMEJKRLLWSG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	2.74
logP	3.0129
PSA	76.1
MR	73.0358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.63627
PM7_Total_Energy_ev	-2676.11227
PM7_Electronic_Energy_ev	-17086.9972
PM7_Dipole_Debye	3.16234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	269.46
PM7_COSMO_Volue_cubic_ang	297.02
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.774828563341301
OPENEYE_Name	(2~{R})-2-(2-naphthylmethyl)-3-sulfanyl-propanoic acid
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)O)Cc1ccc2c(c1)cccc2
InChI	1/C14H14O2S/c15-14(16)13(9-17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17H,8-9H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H14O2S/c15-14(16)13(9-17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17H,8-9H2,(H,15,16)/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,13,10,8,9,14,11,15,16,17/E:(15,16)/F:1,2,3,4,6,5,7,12,13,10,8,9,14,11,16,15,17/rA:31cCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10;;s11s12s13;d11;s11;s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s16;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.7055,1.1425,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;5.2057,.2763,0;6.7055,1.1427,0;6.9371,3.0088,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.5895,1.0752,0;5.8211,2.9415,0;6.3213,2.0757,0;4.9552,2.4413,0;6.9556,.7098,0;6.9369,3.5088,0;
Duplicates	CHEMBL110056_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110056_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110056_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110056_s0.sdf