CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194308 (2536912)

Formula C₁₈H₁₅NO₄S

MW 341.38

InChIKey UFBSKHAUAKONGD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

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 3.4

logP 3.8796

PSA 92.87

MR 92.7137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.67522

PM7_Total_Energy_ev -3956.51548

PM7_Electronic_Energy_ev -26915.50802

PM7_Dipole_Debye 7.76489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 354.2

PM7_COSMO_Volue_cubic_ang 384.56

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 3.4699185600875992

OPENEYE_Name 5-methoxy-~{N}-(4-methoxybenzoyl)benzothiophene-2-carboxamide

SMILES c1cc(ccc1C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC

Canonical_SMILES COc1ccc(cc1)C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC

InChI 1/C18H15NO4S/c1-22-13-5-3-11(4-6-13)17(20)19-18(21)16-10-12-9-14(23-2)7-8-15(12)24-16/h3-10H,1-2H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H15NO4S/c1-22-13-5-3-11(4-6-13)17(20)19-18(21)16-10-12-9-14(23-2)7-8-15(12)24-16/h3-10H,1-2H3,(H,19,20,21)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,19,20,21,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s7s8;s1d2;s3d4;s5d7;s6d9;d8;s10;s14;;;s15s16;d15;d16;s11s17;s12s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;/rC:5.7831,3.0991,0;7.2857,2.2317,0;6.2857,3.9697,0;7.7883,3.1022,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2857,2.2345,0;7.2908,3.9756,0;;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;7.2907,5.7077,0;-.8639,-1.5013,0;4.7857,1.3684,0;6.2858,.5025,0;4.7859,-.3636,0;7.7907,4.8417,0;-.8653,-.5013,0;2.6938,1.3169,0;5.2831,3.0983,0;7.5351,1.7983,0;6.0344,4.4019,0;8.2883,3.1008,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;6.8577,5.4577,0;7.7237,5.9577,0;7.0407,6.1407,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5357,1.8014,0;

Duplicates CHEMBL5194308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194308.sdf

Formula	C₁₈H₁₅NO₄S
MW	341.38
InChIKey	UFBSKHAUAKONGD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
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	3.4
logP	3.8796
PSA	92.87
MR	92.7137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.67522
PM7_Total_Energy_ev	-3956.51548
PM7_Electronic_Energy_ev	-26915.50802
PM7_Dipole_Debye	7.76489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	354.2
PM7_COSMO_Volue_cubic_ang	384.56
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	3.4699185600875992
OPENEYE_Name	5-methoxy-~{N}-(4-methoxybenzoyl)benzothiophene-2-carboxamide
SMILES	c1cc(ccc1C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC
InChI	1/C18H15NO4S/c1-22-13-5-3-11(4-6-13)17(20)19-18(21)16-10-12-9-14(23-2)7-8-15(12)24-16/h3-10H,1-2H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H15NO4S/c1-22-13-5-3-11(4-6-13)17(20)19-18(21)16-10-12-9-14(23-2)7-8-15(12)24-16/h3-10H,1-2H3,(H,19,20,21)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,19,20,21,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s7s8;s1d2;s3d4;s5d7;s6d9;d8;s10;s14;;;s15s16;d15;d16;s11s17;s12s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;/rC:5.7831,3.0991,0;7.2857,2.2317,0;6.2857,3.9697,0;7.7883,3.1022,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2857,2.2345,0;7.2908,3.9756,0;;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;7.2907,5.7077,0;-.8639,-1.5013,0;4.7857,1.3684,0;6.2858,.5025,0;4.7859,-.3636,0;7.7907,4.8417,0;-.8653,-.5013,0;2.6938,1.3169,0;5.2831,3.0983,0;7.5351,1.7983,0;6.0344,4.4019,0;8.2883,3.1008,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;6.8577,5.4577,0;7.7237,5.9577,0;7.0407,6.1407,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5357,1.8014,0;
Duplicates	CHEMBL5194308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194308.sdf