CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191328 (2533638)

Formula C₂₁H₂₁NO₅S

MW 399.46

InChIKey UGKVHMDPUMSJRW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.5203

PSA 102.1

MR 107.998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.86623

PM7_Total_Energy_ev -4699.77061

PM7_Electronic_Energy_ev -34346.55975

PM7_Dipole_Debye 1.70172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 421.65

PM7_COSMO_Volue_cubic_ang 466.66

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 3.4198014340871485

OPENEYE_Name ~{N}-benzyloxy-4-(5,6-dimethoxybenzothiophen-2-yl)-4-oxo-butanamide

SMILES c1ccc(cc1)CONC(=O)CCC(=O)c2cc3cc(c(cc3s2)OC)OC

Canonical_SMILES COc1cc2sc(cc2cc1OC)C(=O)CCC(=O)NOCc1ccccc1

InChI 1/C21H21NO5S/c1-25-17-10-15-11-20(28-19(15)12-18(17)26-2)16(23)8-9-21(24)22-27-13-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H21NO5S/c1-25-17-10-15-11-20(28-19(15)12-18(17)26-2)16(23)8-9-21(24)22-27-13-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,24)

AuxInfo 1/1/N:17,18,1,2,3,4,5,20,21,6,7,8,19,10,9,15,11,12,13,14,16,22,23,24,25,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6;s8d11;d8s9;d7;s14;;;;s10;s15;s16s20;s16;d15;d16;s11s17;s12s18;s19s22;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.7801,8.3056,0;4.7802,8.3085,0;3.2777,7.4409,0;5.2828,7.438,0;3.7803,6.5704,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.7854,6.5646,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;-1.732,-.0025,0;-.8705,2.5032,0;5.2855,5.6986,0;4.7857,1.3684,0;5.2857,2.2345,0;5.2856,3.9665,0;4.7859,-.3636,0;6.7856,3.1006,0;-.8653,-.5013,0;-.8675,1.5032,0;5.7855,4.8326,0;2.6938,1.3169,0;3.5301,8.7386,0;5.0295,8.7419,0;2.7777,7.4416,0;5.7828,7.4395,0;3.5291,6.1381,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;5.7185,5.9486,0;4.8525,5.4485,0;4.3527,1.6184,0;5.2188,1.1184,0;5.7187,1.9845,0;4.8527,2.4844,0;4.7856,3.9665,0;

Duplicates CHEMBL5191328

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191328.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191328.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191328.sdf

Formula	C₂₁H₂₁NO₅S
MW	399.46
InChIKey	UGKVHMDPUMSJRW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.5203
PSA	102.1
MR	107.998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.86623
PM7_Total_Energy_ev	-4699.77061
PM7_Electronic_Energy_ev	-34346.55975
PM7_Dipole_Debye	1.70172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	421.65
PM7_COSMO_Volue_cubic_ang	466.66
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	3.4198014340871485
OPENEYE_Name	~{N}-benzyloxy-4-(5,6-dimethoxybenzothiophen-2-yl)-4-oxo-butanamide
SMILES	c1ccc(cc1)CONC(=O)CCC(=O)c2cc3cc(c(cc3s2)OC)OC
Canonical_SMILES	COc1cc2sc(cc2cc1OC)C(=O)CCC(=O)NOCc1ccccc1
InChI	1/C21H21NO5S/c1-25-17-10-15-11-20(28-19(15)12-18(17)26-2)16(23)8-9-21(24)22-27-13-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H21NO5S/c1-25-17-10-15-11-20(28-19(15)12-18(17)26-2)16(23)8-9-21(24)22-27-13-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,24)
AuxInfo	1/1/N:17,18,1,2,3,4,5,20,21,6,7,8,19,10,9,15,11,12,13,14,16,22,23,24,25,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6;s8d11;d8s9;d7;s14;;;;s10;s15;s16s20;s16;d15;d16;s11s17;s12s18;s19s22;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.7801,8.3056,0;4.7802,8.3085,0;3.2777,7.4409,0;5.2828,7.438,0;3.7803,6.5704,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.7854,6.5646,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;-1.732,-.0025,0;-.8705,2.5032,0;5.2855,5.6986,0;4.7857,1.3684,0;5.2857,2.2345,0;5.2856,3.9665,0;4.7859,-.3636,0;6.7856,3.1006,0;-.8653,-.5013,0;-.8675,1.5032,0;5.7855,4.8326,0;2.6938,1.3169,0;3.5301,8.7386,0;5.0295,8.7419,0;2.7777,7.4416,0;5.7828,7.4395,0;3.5291,6.1381,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;5.7185,5.9486,0;4.8525,5.4485,0;4.3527,1.6184,0;5.2188,1.1184,0;5.7187,1.9845,0;4.8527,2.4844,0;4.7856,3.9665,0;
Duplicates	CHEMBL5191328
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191328.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191328.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191328.sdf