CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190295 (2532492)

Formula C₂₀H₁₅NO₂S

MW 333.4

InChIKey SBZMHJDVXWYUFY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.4155

PSA 70.48

MR 98.3267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.70446

PM7_Total_Energy_ev -3611.31743

PM7_Electronic_Energy_ev -25450.14544

PM7_Dipole_Debye 4.07018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 353.51

PM7_COSMO_Volue_cubic_ang 388.72

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.818725925683632

OPENEYE_Name ~{N}-[4-(benzofuran-2-yl)phenyl]-2-(2-thienyl)acetamide

SMILES c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)Cc4cccs4

Canonical_SMILES O=C(Cc1cccs1)Nc1ccc(cc1)c1cc2c(o1)cccc2

InChI 1/C20H15NO2S/c22-20(13-17-5-3-11-24-17)21-16-9-7-14(8-10-16)19-12-15-4-1-2-6-18(15)23-19/h1-12H,13H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H15NO2S/c22-20(13-17-5-3-11-24-17)21-16-9-7-14(8-10-16)19-12-15-4-1-2-6-18(15)23-19/h1-12H,13H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,4,10,9,5,6,7,8,12,11,20,14,13,15,18,16,17,19,21,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;s2;s3;;d3;d4s11;s5d6;s7d8;d9s13;d11s14;d10;;s18s19;s15s19;d19;s16s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;/rC:;0,1.0058,0;11.3386,1.8703,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;10.3856,2.1784,0;2.6938,-.3125,0;11.3374,.8704,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;9.7961,1.3687,0;7.7961,1.3686,0;8.7961,1.3686,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;10.3875,.5566,0;-.4327,-.2506,0;-.4337,1.2545,0;11.743,2.1643,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;10.231,2.6539,0;2.8483,-.788,0;11.7425,.5773,0;8.7962,.8686,0;8.7961,1.8686,0;7.5462,.0695,0;

Duplicates CHEMBL5190295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190295.sdf

Formula	C₂₀H₁₅NO₂S
MW	333.4
InChIKey	SBZMHJDVXWYUFY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.4155
PSA	70.48
MR	98.3267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.70446
PM7_Total_Energy_ev	-3611.31743
PM7_Electronic_Energy_ev	-25450.14544
PM7_Dipole_Debye	4.07018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	353.51
PM7_COSMO_Volue_cubic_ang	388.72
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.818725925683632
OPENEYE_Name	~{N}-[4-(benzofuran-2-yl)phenyl]-2-(2-thienyl)acetamide
SMILES	c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)Cc4cccs4
Canonical_SMILES	O=C(Cc1cccs1)Nc1ccc(cc1)c1cc2c(o1)cccc2
InChI	1/C20H15NO2S/c22-20(13-17-5-3-11-24-17)21-16-9-7-14(8-10-16)19-12-15-4-1-2-6-18(15)23-19/h1-12H,13H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H15NO2S/c22-20(13-17-5-3-11-24-17)21-16-9-7-14(8-10-16)19-12-15-4-1-2-6-18(15)23-19/h1-12H,13H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,4,10,9,5,6,7,8,12,11,20,14,13,15,18,16,17,19,21,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;s2;s3;;d3;d4s11;s5d6;s7d8;d9s13;d11s14;d10;;s18s19;s15s19;d19;s16s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;/rC:;0,1.0058,0;11.3386,1.8703,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;10.3856,2.1784,0;2.6938,-.3125,0;11.3374,.8704,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;9.7961,1.3687,0;7.7961,1.3686,0;8.7961,1.3686,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;10.3875,.5566,0;-.4327,-.2506,0;-.4337,1.2545,0;11.743,2.1643,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;10.231,2.6539,0;2.8483,-.788,0;11.7425,.5773,0;8.7962,.8686,0;8.7961,1.8686,0;7.5462,.0695,0;
Duplicates	CHEMBL5190295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190295.sdf