CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111511_s0 (12544)

Formula C₁₃H₁₈O₂S

MW 238.34

InChIKey GIXJHRSQWTWUHP-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

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 2.77

logP 2.9831

PSA 76.1

MR 70.1098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.71099

PM7_Total_Energy_ev -2607.98463

PM7_Electronic_Energy_ev -16820.92325

PM7_Dipole_Debye 3.07834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 277.05

PM7_COSMO_Volue_cubic_ang 306.05

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.6096175577865983

OPENEYE_Name (2~{R})-2-[(4-isopropylphenyl)methyl]-3-sulfanyl-propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)CS)C(C)C

Canonical_SMILES SC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)C

InChI 1/C13H18O2S/c1-9(2)11-5-3-10(4-6-11)7-12(8-16)13(14)15/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H18O2S/c1-9(2)11-5-3-10(4-6-11)7-12(8-16)13(14)15/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,15)/t12-/m0/s1

AuxInfo 1/1/N:8,9,1,2,3,4,10,11,12,5,6,13,7,14,15,16/E:(1,2)(3,4)(5,6)(14,15)/F:8,9,1,2,3,4,10,11,12,5,6,13,7,15,14,16/E:(1,2)(3,4)(5,6)/rA:34cCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s6s8s9;s7s10s11;d7;s7;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,-3,0;0,3.0104,0;0,-2,0;-1.5,-1.134,0;-1.5,-2.866,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;0,3.5104,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;

Duplicates CHEMBL111511_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111511_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111511_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111511_s0.sdf

Formula	C₁₃H₁₈O₂S
MW	238.34
InChIKey	GIXJHRSQWTWUHP-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
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	2.77
logP	2.9831
PSA	76.1
MR	70.1098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.71099
PM7_Total_Energy_ev	-2607.98463
PM7_Electronic_Energy_ev	-16820.92325
PM7_Dipole_Debye	3.07834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	277.05
PM7_COSMO_Volue_cubic_ang	306.05
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.6096175577865983
OPENEYE_Name	(2~{R})-2-[(4-isopropylphenyl)methyl]-3-sulfanyl-propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)CS)C(C)C
Canonical_SMILES	SC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)C
InChI	1/C13H18O2S/c1-9(2)11-5-3-10(4-6-11)7-12(8-16)13(14)15/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H18O2S/c1-9(2)11-5-3-10(4-6-11)7-12(8-16)13(14)15/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,15)/t12-/m0/s1
AuxInfo	1/1/N:8,9,1,2,3,4,10,11,12,5,6,13,7,14,15,16/E:(1,2)(3,4)(5,6)(14,15)/F:8,9,1,2,3,4,10,11,12,5,6,13,7,15,14,16/E:(1,2)(3,4)(5,6)/rA:34cCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s6s8s9;s7s10s11;d7;s7;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,-3,0;0,3.0104,0;0,-2,0;-1.5,-1.134,0;-1.5,-2.866,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;0,3.5104,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;
Duplicates	CHEMBL111511_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111511_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111511_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111511_s0.sdf