CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198623 (2541549)

Formula C₁₅H₁₇NO₅S

MW 323.36

InChIKey LOVKTURAVCFQAI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.9499

PSA 102.1

MR 83.5112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.58968

PM7_Total_Energy_ev -3909.10176

PM7_Electronic_Energy_ev -25775.6602

PM7_Dipole_Debye 1.66182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 341.16

PM7_COSMO_Volue_cubic_ang 371.49

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 3.4042034178610803

OPENEYE_Name 4-(5,6-dimethoxybenzothiophen-2-yl)-~{N}-methoxy-4-oxo-butanamide

SMILES c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)NOC

Canonical_SMILES CONC(=O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OC

InChI 1/C15H17NO5S/c1-19-11-6-9-7-14(22-13(9)8-12(11)20-2)10(17)4-5-15(18)16-21-3/h6-8H,4-5H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H17NO5S/c1-19-11-6-9-7-14(22-13(9)8-12(11)20-2)10(17)4-5-15(18)16-21-3/h6-8H,4-5H2,1-3H3,(H,16,18)

AuxInfo 1/1/N:11,12,13,14,15,1,2,3,4,9,5,6,7,8,10,16,17,18,19,20,21,22/F:m/rA:39nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;s9;s10s14;s10;d9;d10;s5s11;s6s12;s13s16;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;-1.732,-.0025,0;-.8705,2.5032,0;5.2855,5.6986,0;4.7857,1.3684,0;5.2857,2.2345,0;5.2856,3.9665,0;4.7859,-.3636,0;6.7856,3.1006,0;-.8653,-.5013,0;-.8675,1.5032,0;5.7855,4.8326,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.8525,5.4485,0;5.7185,5.9486,0;5.0355,6.1316,0;4.3527,1.6184,0;5.2188,1.1184,0;5.7187,1.9845,0;4.8527,2.4844,0;4.7856,3.9665,0;

Duplicates CHEMBL5198623

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198623.sdf

Formula	C₁₅H₁₇NO₅S
MW	323.36
InChIKey	LOVKTURAVCFQAI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.9499
PSA	102.1
MR	83.5112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.58968
PM7_Total_Energy_ev	-3909.10176
PM7_Electronic_Energy_ev	-25775.6602
PM7_Dipole_Debye	1.66182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	341.16
PM7_COSMO_Volue_cubic_ang	371.49
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	3.4042034178610803
OPENEYE_Name	4-(5,6-dimethoxybenzothiophen-2-yl)-~{N}-methoxy-4-oxo-butanamide
SMILES	c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)NOC
Canonical_SMILES	CONC(=O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OC
InChI	1/C15H17NO5S/c1-19-11-6-9-7-14(22-13(9)8-12(11)20-2)10(17)4-5-15(18)16-21-3/h6-8H,4-5H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H17NO5S/c1-19-11-6-9-7-14(22-13(9)8-12(11)20-2)10(17)4-5-15(18)16-21-3/h6-8H,4-5H2,1-3H3,(H,16,18)
AuxInfo	1/1/N:11,12,13,14,15,1,2,3,4,9,5,6,7,8,10,16,17,18,19,20,21,22/F:m/rA:39nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;s9;s10s14;s10;d9;d10;s5s11;s6s12;s13s16;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;-1.732,-.0025,0;-.8705,2.5032,0;5.2855,5.6986,0;4.7857,1.3684,0;5.2857,2.2345,0;5.2856,3.9665,0;4.7859,-.3636,0;6.7856,3.1006,0;-.8653,-.5013,0;-.8675,1.5032,0;5.7855,4.8326,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.8525,5.4485,0;5.7185,5.9486,0;5.0355,6.1316,0;4.3527,1.6184,0;5.2188,1.1184,0;5.7187,1.9845,0;4.8527,2.4844,0;4.7856,3.9665,0;
Duplicates	CHEMBL5198623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198623.sdf