CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194284 (2536885)

Formula C₂₀H₁₉NO₄S

MW 369.43

InChIKey ZSUIEURJQQKYFF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 4

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 4.3

logP 4.6598

PSA 92.87

MR 102.328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.20563

PM7_Total_Energy_ev -4256.43008

PM7_Electronic_Energy_ev -32507.63981

PM7_Dipole_Debye 8.96335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 377.31

PM7_COSMO_Volue_cubic_ang 430.33

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 3.2892617792083274

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

SMILES c1ccc(c(c1)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OCCC

Canonical_SMILES CCCOc1ccccc1C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC

InChI 1/C20H19NO4S/c1-3-10-25-16-7-5-4-6-15(16)19(22)21-20(23)18-12-13-11-14(24-2)8-9-17(13)26-18/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C20H19NO4S/c1-3-10-25-16-7-5-4-6-15(16)19(22)21-20(23)18-12-13-11-14(24-2)8-9-17(13)26-18/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,20,7,8,9,11,10,12,13,14,15,16,21,22,23,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;s7s8;d3;s5d7;d4s10;s6d9;d8;s10;s14;;;s17;s19;s15s16;d15;d16;s11s18;s12s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:6.2804,3.9696,0;7.2804,3.9756,0;5.7805,3.1035,0;7.7856,3.1065,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2857,2.2345,0;;7.2908,2.2316,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;10.7934,1.3761,0;-.8639,-1.5013,0;9.7934,1.3731,0;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;6.0291,4.4019,0;7.5285,4.4097,0;5.2805,3.1028,0;8.2856,3.1095,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;10.7919,1.8761,0;10.7949,.8761,0;11.2934,1.3776,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;9.7949,.8731,0;9.7919,1.8731,0;8.7949,.8701,0;8.7919,1.8701,0;4.5357,1.8014,0;

Duplicates CHEMBL5194284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194284.sdf

Formula	C₂₀H₁₉NO₄S
MW	369.43
InChIKey	ZSUIEURJQQKYFF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	4
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	4.3
logP	4.6598
PSA	92.87
MR	102.328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.20563
PM7_Total_Energy_ev	-4256.43008
PM7_Electronic_Energy_ev	-32507.63981
PM7_Dipole_Debye	8.96335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	377.31
PM7_COSMO_Volue_cubic_ang	430.33
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	3.2892617792083274
OPENEYE_Name	5-methoxy-~{N}-(2-propoxybenzoyl)benzothiophene-2-carboxamide
SMILES	c1ccc(c(c1)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OCCC
Canonical_SMILES	CCCOc1ccccc1C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC
InChI	1/C20H19NO4S/c1-3-10-25-16-7-5-4-6-15(16)19(22)21-20(23)18-12-13-11-14(24-2)8-9-17(13)26-18/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C20H19NO4S/c1-3-10-25-16-7-5-4-6-15(16)19(22)21-20(23)18-12-13-11-14(24-2)8-9-17(13)26-18/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,20,7,8,9,11,10,12,13,14,15,16,21,22,23,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;s7s8;d3;s5d7;d4s10;s6d9;d8;s10;s14;;;s17;s19;s15s16;d15;d16;s11s18;s12s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:6.2804,3.9696,0;7.2804,3.9756,0;5.7805,3.1035,0;7.7856,3.1065,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2857,2.2345,0;;7.2908,2.2316,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;10.7934,1.3761,0;-.8639,-1.5013,0;9.7934,1.3731,0;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;6.0291,4.4019,0;7.5285,4.4097,0;5.2805,3.1028,0;8.2856,3.1095,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;10.7919,1.8761,0;10.7949,.8761,0;11.2934,1.3776,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;9.7949,.8731,0;9.7919,1.8731,0;8.7949,.8701,0;8.7919,1.8701,0;4.5357,1.8014,0;
Duplicates	CHEMBL5194284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194284.sdf