CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100206 (227)

Formula C₁₃H₁₀O₄S

MW 262.28

InChIKey FSELXDDMIGSPLC-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.1574

PSA 96.74

MR 68.0268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.31172

PM7_Total_Energy_ev -3089.2156

PM7_Electronic_Energy_ev -18158.94311

PM7_Dipole_Debye 1.45802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -2.066

PM7_COSMO_Area_square_ang 269.45

PM7_COSMO_Volue_cubic_ang 288.29

PM7_Electron_Affinity_ev 2.066

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 6.911

PM7_Global_Hardness_ev 3.4555

PM7_Global_Softness_ev 0.2893937201562726

PM7_Chemical_Potential_ev -5.5215

PM7_Electronigativity_ev 5.5215

PM7_Back_Donation_Energy_ev -0.863875

PM7_Electrophilicity_ev 4.411367710895673

OPENEYE_Name 3-[(1,4-dioxo-2-naphthyl)sulfanyl]propanoic acid

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)SCCC(=O)O

Canonical_SMILES OC(=O)CCSC1=CC(=O)c2c(C1=O)cccc2

InChI 1/C13H10O4S/c14-10-7-11(18-6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H10O4S/c14-10-7-11(18-6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,12,13,7,5,6,8,10,11,9,14,16,17,15,18/E:(15,16)/F:1,2,3,4,12,13,7,5,6,8,10,11,9,14,17,16,15,18/rA:28nCCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;s11;s12;d8;d9;d11;s11;s10s13;s1;s2;s3;s4;s7;s12;s12;s13;s13;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3386,4.5081,0;4.3389,3.5081,0;4.3391,2.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.2045,5.0084,0;3.4724,5.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.8389,3.5083,0;3.8389,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;3.4723,5.5079,0;

Duplicates CHEMBL100206

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.sdf

Formula	C₁₃H₁₀O₄S
MW	262.28
InChIKey	FSELXDDMIGSPLC-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.1574
PSA	96.74
MR	68.0268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.31172
PM7_Total_Energy_ev	-3089.2156
PM7_Electronic_Energy_ev	-18158.94311
PM7_Dipole_Debye	1.45802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-2.066
PM7_COSMO_Area_square_ang	269.45
PM7_COSMO_Volue_cubic_ang	288.29
PM7_Electron_Affinity_ev	2.066
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	6.911
PM7_Global_Hardness_ev	3.4555
PM7_Global_Softness_ev	0.2893937201562726
PM7_Chemical_Potential_ev	-5.5215
PM7_Electronigativity_ev	5.5215
PM7_Back_Donation_Energy_ev	-0.863875
PM7_Electrophilicity_ev	4.411367710895673
OPENEYE_Name	3-[(1,4-dioxo-2-naphthyl)sulfanyl]propanoic acid
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)SCCC(=O)O
Canonical_SMILES	OC(=O)CCSC1=CC(=O)c2c(C1=O)cccc2
InChI	1/C13H10O4S/c14-10-7-11(18-6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H10O4S/c14-10-7-11(18-6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,12,13,7,5,6,8,10,11,9,14,16,17,15,18/E:(15,16)/F:1,2,3,4,12,13,7,5,6,8,10,11,9,14,17,16,15,18/rA:28nCCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;s11;s12;d8;d9;d11;s11;s10s13;s1;s2;s3;s4;s7;s12;s12;s13;s13;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3386,4.5081,0;4.3389,3.5081,0;4.3391,2.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.2045,5.0084,0;3.4724,5.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.8389,3.5083,0;3.8389,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;3.4723,5.5079,0;
Duplicates	CHEMBL100206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.sdf