CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193643 (2536155)

Formula C₁₉H₁₇NO₄S

MW 355.41

InChIKey SFMFTIKTLIRUSC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.188

PSA 92.87

MR 97.6797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.28144

PM7_Total_Energy_ev -4106.40088

PM7_Electronic_Energy_ev -29711.28002

PM7_Dipole_Debye 10.05144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.405

PM7_COSMO_Area_square_ang 365.55

PM7_COSMO_Volue_cubic_ang 407.35

PM7_Electron_Affinity_ev 1.405

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.503183679748393

OPENEYE_Name 5-methoxy-~{N}-(2-methoxy-5-methyl-benzoyl)benzothiophene-2-carboxamide

SMILES c1cc(c(cc1C)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cc(C)ccc1OC

InChI 1/C19H17NO4S/c1-11-4-6-15(24-3)14(8-11)18(21)20-19(22)17-10-12-9-13(23-2)5-7-16(12)25-17/h4-10H,1-3H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H17NO4S/c1-11-4-6-15(24-3)14(8-11)18(21)20-19(22)17-10-12-9-13(23-2)5-7-16(12)25-17/h4-10H,1-3H3,(H,20,21,22)

AuxInfo 1/1/N:17,18,19,1,3,2,4,7,5,6,10,8,11,9,12,13,14,15,16,20,21,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s7;s1d7;s3d5;s2d9;s4d8;d6;s9;s14;s10;;;s15s16;d15;d16;s11s18;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:7.2804,3.9756,0;7.7856,3.1065,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;5.7805,3.1035,0;1.736,-.0012,0;6.2857,2.2345,0;6.2804,3.9696,0;;7.2908,2.2316,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;5.7778,4.8342,0;-.8639,-1.5013,0;8.7934,1.3701,0;4.7857,1.3684,0;6.2858,.5025,0;4.7859,-.3636,0;-.8653,-.5013,0;7.7934,1.3671,0;2.6938,1.3169,0;7.5285,4.4097,0;8.2856,3.1095,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2805,3.1028,0;5.3455,4.5829,0;6.2101,5.0855,0;5.5265,5.2664,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.7949,.8701,0;8.7919,1.8701,0;9.2934,1.3716,0;4.5357,1.8014,0;

Duplicates CHEMBL5193643

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193643.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193643.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193643.sdf

Formula	C₁₉H₁₇NO₄S
MW	355.41
InChIKey	SFMFTIKTLIRUSC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.188
PSA	92.87
MR	97.6797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.28144
PM7_Total_Energy_ev	-4106.40088
PM7_Electronic_Energy_ev	-29711.28002
PM7_Dipole_Debye	10.05144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.405
PM7_COSMO_Area_square_ang	365.55
PM7_COSMO_Volue_cubic_ang	407.35
PM7_Electron_Affinity_ev	1.405
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.503183679748393
OPENEYE_Name	5-methoxy-~{N}-(2-methoxy-5-methyl-benzoyl)benzothiophene-2-carboxamide
SMILES	c1cc(c(cc1C)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cc(C)ccc1OC
InChI	1/C19H17NO4S/c1-11-4-6-15(24-3)14(8-11)18(21)20-19(22)17-10-12-9-13(23-2)5-7-16(12)25-17/h4-10H,1-3H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H17NO4S/c1-11-4-6-15(24-3)14(8-11)18(21)20-19(22)17-10-12-9-13(23-2)5-7-16(12)25-17/h4-10H,1-3H3,(H,20,21,22)
AuxInfo	1/1/N:17,18,19,1,3,2,4,7,5,6,10,8,11,9,12,13,14,15,16,20,21,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s7;s1d7;s3d5;s2d9;s4d8;d6;s9;s14;s10;;;s15s16;d15;d16;s11s18;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:7.2804,3.9756,0;7.7856,3.1065,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;5.7805,3.1035,0;1.736,-.0012,0;6.2857,2.2345,0;6.2804,3.9696,0;;7.2908,2.2316,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;5.7778,4.8342,0;-.8639,-1.5013,0;8.7934,1.3701,0;4.7857,1.3684,0;6.2858,.5025,0;4.7859,-.3636,0;-.8653,-.5013,0;7.7934,1.3671,0;2.6938,1.3169,0;7.5285,4.4097,0;8.2856,3.1095,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2805,3.1028,0;5.3455,4.5829,0;6.2101,5.0855,0;5.5265,5.2664,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.7949,.8701,0;8.7919,1.8701,0;9.2934,1.3716,0;4.5357,1.8014,0;
Duplicates	CHEMBL5193643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193643.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193643.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193643.sdf