CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188132 (2530082)

Formula C₁₉H₁₇NO₅S

MW 371.41

InChIKey ASIRBTYINOAQRR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.8882

PSA 102.1

MR 99.2057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.83403

PM7_Total_Energy_ev -4401.10996

PM7_Electronic_Energy_ev -32734.24519

PM7_Dipole_Debye 8.45975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 368.78

PM7_COSMO_Volue_cubic_ang 417.58

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 3.2968804288258666

OPENEYE_Name ~{N}-(2,6-dimethoxybenzoyl)-5-methoxy-benzothiophene-2-carboxamide

SMILES c1cc(c(c(c1)OC)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1c(OC)cccc1OC

InChI 1/C19H17NO5S/c1-23-12-7-8-15-11(9-12)10-16(26-15)18(21)20-19(22)17-13(24-2)5-4-6-14(17)25-3/h4-10H,1-3H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H17NO5S/c1-23-12-7-8-15-11(9-12)10-16(26-15)18(21)20-19(22)17-13(24-2)5-4-6-14(17)25-3/h4-10H,1-3H3,(H,20,21,22)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,10,11,12,13,14,9,16,15,20,22,21,23,24,25,26/E:(2,3)(5,6)(13,14)(24,25)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6s7;;s4d6;s2d9;d3s9;s5d8;d7;s9;s14;;;;s15s16;d15;d16;s10s17;s11s18;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:7.2808,-2.9705,0;6.2808,-2.9647,0;7.7859,-2.1014,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2859,-1.2296,0;;5.7808,-2.0986,0;7.291,-1.2266,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;3.5295,-2.9614,0;8.7935,-.3649,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;4.0308,-2.0961,0;7.7935,-.362,0;2.6938,1.3169,0;7.5289,-3.4046,0;6.0296,-3.397,0;8.2859,-2.1043,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.9622,-3.2121,0;3.0969,-2.7108,0;3.2789,-3.3941,0;8.7921,-.8649,0;8.795,.1351,0;9.2935,-.3663,0;4.5359,-.7967,0;

Duplicates CHEMBL5188132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188132.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188132.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188132.sdf

Formula	C₁₉H₁₇NO₅S
MW	371.41
InChIKey	ASIRBTYINOAQRR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.8882
PSA	102.1
MR	99.2057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.83403
PM7_Total_Energy_ev	-4401.10996
PM7_Electronic_Energy_ev	-32734.24519
PM7_Dipole_Debye	8.45975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	368.78
PM7_COSMO_Volue_cubic_ang	417.58
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	3.2968804288258666
OPENEYE_Name	~{N}-(2,6-dimethoxybenzoyl)-5-methoxy-benzothiophene-2-carboxamide
SMILES	c1cc(c(c(c1)OC)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1c(OC)cccc1OC
InChI	1/C19H17NO5S/c1-23-12-7-8-15-11(9-12)10-16(26-15)18(21)20-19(22)17-13(24-2)5-4-6-14(17)25-3/h4-10H,1-3H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H17NO5S/c1-23-12-7-8-15-11(9-12)10-16(26-15)18(21)20-19(22)17-13(24-2)5-4-6-14(17)25-3/h4-10H,1-3H3,(H,20,21,22)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,10,11,12,13,14,9,16,15,20,22,21,23,24,25,26/E:(2,3)(5,6)(13,14)(24,25)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6s7;;s4d6;s2d9;d3s9;s5d8;d7;s9;s14;;;;s15s16;d15;d16;s10s17;s11s18;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:7.2808,-2.9705,0;6.2808,-2.9647,0;7.7859,-2.1014,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2859,-1.2296,0;;5.7808,-2.0986,0;7.291,-1.2266,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;3.5295,-2.9614,0;8.7935,-.3649,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;4.0308,-2.0961,0;7.7935,-.362,0;2.6938,1.3169,0;7.5289,-3.4046,0;6.0296,-3.397,0;8.2859,-2.1043,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.9622,-3.2121,0;3.0969,-2.7108,0;3.2789,-3.3941,0;8.7921,-.8649,0;8.795,.1351,0;9.2935,-.3663,0;4.5359,-.7967,0;
Duplicates	CHEMBL5188132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188132.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188132.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188132.sdf