CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109402_s0 (10098)

Formula C₁₀H₁₈O₂S

MW 202.31

InChIKey PUGMHSNPZBHDID-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

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 2.66

logP 2.5874

PSA 76.1

MR 57.7708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.05424

PM7_Total_Energy_ev -2239.97072

PM7_Electronic_Energy_ev -13824.61224

PM7_Dipole_Debye 0.23566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 236.85

PM7_COSMO_Volue_cubic_ang 263.52

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.6899205916813123

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

SMILES C(=O)(C(CC1CCCCC1)CS)O

Canonical_SMILES SC[C@@H](C(=O)O)CC1CCCCC1

InChI 1/C10H18O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H,11,12)/t9-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,8,9,7,10,1,11,12,13/E:(2,3)(4,5)(11,12)/F:2,3,4,5,6,8,9,7,10,1,12,11,13/E:(2,3)(4,5)/rA:31cCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;;s1s8s9;d1;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s12;s13;/rC:-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-.0667,4.4177,0;-1.1826,5.7423,0;-3.0604,5.6431,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-.8002,6.0644,0;-3.5526,5.5553,0;

Duplicates CHEMBL109402_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109402_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109402_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109402_s0.sdf

Formula	C₁₀H₁₈O₂S
MW	202.31
InChIKey	PUGMHSNPZBHDID-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
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	2.66
logP	2.5874
PSA	76.1
MR	57.7708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.05424
PM7_Total_Energy_ev	-2239.97072
PM7_Electronic_Energy_ev	-13824.61224
PM7_Dipole_Debye	0.23566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	236.85
PM7_COSMO_Volue_cubic_ang	263.52
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.6899205916813123
OPENEYE_Name	(2~{R})-2-(cyclohexylmethyl)-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(CC1CCCCC1)CS)O
Canonical_SMILES	SC[C@@H](C(=O)O)CC1CCCCC1
InChI	1/C10H18O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H,11,12)/t9-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,8,9,7,10,1,11,12,13/E:(2,3)(4,5)(11,12)/F:2,3,4,5,6,8,9,7,10,1,12,11,13/E:(2,3)(4,5)/rA:31cCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;;s1s8s9;d1;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s12;s13;/rC:-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-.0667,4.4177,0;-1.1826,5.7423,0;-3.0604,5.6431,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-.8002,6.0644,0;-3.5526,5.5553,0;
Duplicates	CHEMBL109402_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109402_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109402_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109402_s0.sdf