CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190726 (2532979)

Formula C₁₈H₁₄ClNO₄S

MW 375.83

InChIKey NHOLSFLTLHTCLX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

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 4.02

logP 4.533

PSA 92.87

MR 97.7237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.75763

PM7_Total_Energy_ev -4209.94908

PM7_Electronic_Energy_ev -29794.59864

PM7_Dipole_Debye 9.13977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 363.92

PM7_COSMO_Volue_cubic_ang 407.27

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.4346841961106547

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

SMILES c1cc(cc(c1C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC)Cl

Canonical_SMILES COc1cc(Cl)ccc1C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC

InChI 1/C18H14ClNO4S/c1-23-12-4-6-15-10(7-12)8-16(25-15)18(22)20-17(21)13-5-3-11(19)9-14(13)24-2/h3-9H,1-2H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C18H14ClNO4S/c1-23-12-4-6-15-10(7-12)8-16(25-15)18(22)20-17(21)13-5-3-11(19)9-14(13)24-2/h3-9H,1-2H3,(H,20,21,22)

AuxInfo 1/1/N:17,18,4,2,1,3,5,6,7,8,13,10,9,11,12,14,15,16,25,19,20,21,22,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5s6;s1;s2d5;s7d9;s3d8;s4d7;d6;s9;s14;;;s15s16;d15;d16;s10s17;s11s18;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;/rC:4.2831,3.965,0;0,1.0058,0;.868,1.5138,0;4.7856,4.8356,0;.868,-.4978,0;2.6938,-.3125,0;6.2882,3.9682,0;1.736,-.0012,0;4.7856,3.1005,0;;5.7857,3.0976,0;1.736,1.0058,0;5.7907,4.8416,0;3.2858,.5023,0;4.2857,2.2344,0;4.2858,.5024,0;-.8639,-1.5013,0;7.2845,2.2295,0;4.7857,1.3684,0;3.2857,2.2343,0;4.7859,-.3636,0;-.8653,-.5013,0;6.2845,2.2309,0;2.6938,1.3169,0;6.2907,5.7076,0;3.7831,3.9643,0;-.4337,1.2545,0;.868,2.0138,0;4.5343,5.2678,0;.8677,-.9978,0;2.8483,-.788,0;6.7882,3.9667,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.2852,2.7295,0;7.2838,1.7295,0;7.7845,2.2288,0;5.2857,1.3684,0;

Duplicates CHEMBL5190726

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190726.sdf

Formula	C₁₈H₁₄ClNO₄S
MW	375.83
InChIKey	NHOLSFLTLHTCLX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
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	4.02
logP	4.533
PSA	92.87
MR	97.7237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.75763
PM7_Total_Energy_ev	-4209.94908
PM7_Electronic_Energy_ev	-29794.59864
PM7_Dipole_Debye	9.13977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	363.92
PM7_COSMO_Volue_cubic_ang	407.27
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.4346841961106547
OPENEYE_Name	~{N}-(4-chloro-2-methoxy-benzoyl)-5-methoxy-benzothiophene-2-carboxamide
SMILES	c1cc(cc(c1C(=O)NC(=O)c2cc3cc(ccc3s2)OC)OC)Cl
Canonical_SMILES	COc1cc(Cl)ccc1C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC
InChI	1/C18H14ClNO4S/c1-23-12-4-6-15-10(7-12)8-16(25-15)18(22)20-17(21)13-5-3-11(19)9-14(13)24-2/h3-9H,1-2H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H14ClNO4S/c1-23-12-4-6-15-10(7-12)8-16(25-15)18(22)20-17(21)13-5-3-11(19)9-14(13)24-2/h3-9H,1-2H3,(H,20,21,22)
AuxInfo	1/1/N:17,18,4,2,1,3,5,6,7,8,13,10,9,11,12,14,15,16,25,19,20,21,22,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5s6;s1;s2d5;s7d9;s3d8;s4d7;d6;s9;s14;;;s15s16;d15;d16;s10s17;s11s18;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;/rC:4.2831,3.965,0;0,1.0058,0;.868,1.5138,0;4.7856,4.8356,0;.868,-.4978,0;2.6938,-.3125,0;6.2882,3.9682,0;1.736,-.0012,0;4.7856,3.1005,0;;5.7857,3.0976,0;1.736,1.0058,0;5.7907,4.8416,0;3.2858,.5023,0;4.2857,2.2344,0;4.2858,.5024,0;-.8639,-1.5013,0;7.2845,2.2295,0;4.7857,1.3684,0;3.2857,2.2343,0;4.7859,-.3636,0;-.8653,-.5013,0;6.2845,2.2309,0;2.6938,1.3169,0;6.2907,5.7076,0;3.7831,3.9643,0;-.4337,1.2545,0;.868,2.0138,0;4.5343,5.2678,0;.8677,-.9978,0;2.8483,-.788,0;6.7882,3.9667,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.2852,2.7295,0;7.2838,1.7295,0;7.7845,2.2288,0;5.2857,1.3684,0;
Duplicates	CHEMBL5190726
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190726.sdf