CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197346 (2540214)

Formula C₁₃H₁₅NO₅S

MW 297.33

InChIKey QKMKZLLMYLVVDI-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.8997

PSA 120.94

MR 73.922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.68652

PM7_Total_Energy_ev -3639.35426

PM7_Electronic_Energy_ev -24363.744

PM7_Dipole_Debye 2.00596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 292.49

PM7_COSMO_Volue_cubic_ang 323.17

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.510976961107449

OPENEYE_Name 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-acetic acid

SMILES c1(c2c(sc1NC(=O)C(=O)O)CCCC2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(NC(=O)C(=O)O)sc2c1CCCC2

InChI 1/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)

AuxInfo 1/1/N:12,13,10,11,8,9,2,3,1,6,4,7,5,14,16,17,18,15,19,20/E:(16,17)/F:12,13,10,11,8,9,2,3,1,6,4,7,5,14,16,18,17,15,19,20/rA:35nCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s9s10;;s12;s4s6;d5;d6;d7;s7;s5s13;s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s18;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;5.7857,1.3685,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;4.5988,-3.3737,0;4.2899,-2.4226,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;6.2858,.5025,0;6.2857,2.2345,0;3.9809,-1.4715,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.5358,.0694,0;6.7857,2.2346,0;

Duplicates CHEMBL5197346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197346.sdf

Formula	C₁₃H₁₅NO₅S
MW	297.33
InChIKey	QKMKZLLMYLVVDI-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.8997
PSA	120.94
MR	73.922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.68652
PM7_Total_Energy_ev	-3639.35426
PM7_Electronic_Energy_ev	-24363.744
PM7_Dipole_Debye	2.00596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	292.49
PM7_COSMO_Volue_cubic_ang	323.17
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.510976961107449
OPENEYE_Name	2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-acetic acid
SMILES	c1(c2c(sc1NC(=O)C(=O)O)CCCC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(NC(=O)C(=O)O)sc2c1CCCC2
InChI	1/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)
AuxInfo	1/1/N:12,13,10,11,8,9,2,3,1,6,4,7,5,14,16,17,18,15,19,20/E:(16,17)/F:12,13,10,11,8,9,2,3,1,6,4,7,5,14,16,18,17,15,19,20/rA:35nCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s9s10;;s12;s4s6;d5;d6;d7;s7;s5s13;s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s18;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;5.7857,1.3685,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;4.5988,-3.3737,0;4.2899,-2.4226,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;6.2858,.5025,0;6.2857,2.2345,0;3.9809,-1.4715,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.5358,.0694,0;6.7857,2.2346,0;
Duplicates	CHEMBL5197346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197346.sdf