CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198252 (2541171)

Formula C₁₂H₁₄O₃S

MW 238.3

InChIKey LNSORWUMDPWZMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.7808

PSA 82.83

MR 67.598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.26223

PM7_Total_Energy_ev -2725.35021

PM7_Electronic_Energy_ev -15505.05514

PM7_Dipole_Debye 1.14531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 276.16

PM7_COSMO_Volue_cubic_ang 280.97

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 3.124141657299863

OPENEYE_Name ~{S}-propyl (~{E})-3-(2,5-dihydroxyphenyl)prop-2-enethioate

SMILES c1cc(c(cc1O)C=CC(=O)SCCC)O

Canonical_SMILES CCCSC(=O)/C=C/c1cc(O)ccc1O

InChI 1/C12H14O3S/c1-2-7-16-12(15)6-3-9-8-10(13)4-5-11(9)14/h3-6,8,13-14H,2,7H2,1H3

InChI_3D 1S/C12H14O3S/c1-2-7-16-12(15)6-3-9-8-10(13)4-5-11(9)14/h3-6,8,13-14H,2,7H2,1H3/b6-3+

AuxInfo 1/0/N:10,11,7,1,2,8,12,3,4,5,6,9,14,15,13,16/rA:30nCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;;s10;s11;d9;s5;s6;s9s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;6.0725,4.4874,0;5.205,3.9899,0;4.3375,3.4925,0;2.6084,4.4976,0;0,-1,0;0,3.0104,0;3.47,2.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;6.3212,4.0536,0;5.8238,4.9211,0;6.5062,4.7361,0;4.9563,4.4237,0;5.4537,3.5562,0;4.0888,3.9262,0;4.5862,3.0587,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates CHEMBL5198252

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198252.sdf

Formula	C₁₂H₁₄O₃S
MW	238.3
InChIKey	LNSORWUMDPWZMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.7808
PSA	82.83
MR	67.598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.26223
PM7_Total_Energy_ev	-2725.35021
PM7_Electronic_Energy_ev	-15505.05514
PM7_Dipole_Debye	1.14531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	276.16
PM7_COSMO_Volue_cubic_ang	280.97
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	3.124141657299863
OPENEYE_Name	~{S}-propyl (~{E})-3-(2,5-dihydroxyphenyl)prop-2-enethioate
SMILES	c1cc(c(cc1O)C=CC(=O)SCCC)O
Canonical_SMILES	CCCSC(=O)/C=C/c1cc(O)ccc1O
InChI	1/C12H14O3S/c1-2-7-16-12(15)6-3-9-8-10(13)4-5-11(9)14/h3-6,8,13-14H,2,7H2,1H3
InChI_3D	1S/C12H14O3S/c1-2-7-16-12(15)6-3-9-8-10(13)4-5-11(9)14/h3-6,8,13-14H,2,7H2,1H3/b6-3+
AuxInfo	1/0/N:10,11,7,1,2,8,12,3,4,5,6,9,14,15,13,16/rA:30nCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;;s10;s11;d9;s5;s6;s9s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;6.0725,4.4874,0;5.205,3.9899,0;4.3375,3.4925,0;2.6084,4.4976,0;0,-1,0;0,3.0104,0;3.47,2.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;6.3212,4.0536,0;5.8238,4.9211,0;6.5062,4.7361,0;4.9563,4.4237,0;5.4537,3.5562,0;4.0888,3.9262,0;4.5862,3.0587,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	CHEMBL5198252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198252.sdf