CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191689 (2534019)

Formula C₁₆H₁₉NO₅S

MW 337.39

InChIKey FKOOOYYFSBDMEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.9012

PSA 93.31

MR 88.4125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.17459

PM7_Total_Energy_ev -4058.97731

PM7_Electronic_Energy_ev -27917.23353

PM7_Dipole_Debye 0.72738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 357.75

PM7_COSMO_Volue_cubic_ang 393.14

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 3.301924962188918

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

SMILES c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)N(C)OC

Canonical_SMILES CON(C(=O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OC)C

InChI 1/C16H19NO5S/c1-17(22-4)16(19)6-5-11(18)15-8-10-7-12(20-2)13(21-3)9-14(10)23-15/h7-9H,5-6H2,1-4H3

InChI_3D 1S/C16H19NO5S/c1-17(22-4)16(19)6-5-11(18)15-8-10-7-12(20-2)13(21-3)9-14(10)23-15/h7-9H,5-6H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,15,16,1,2,3,4,9,5,6,7,8,10,17,18,19,20,21,22,23/rA:42nCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;;s9;s10s15;s10s11;d9;d10;s5s12;s6s13;s14s17;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;4.2856,3.9665,0;-1.732,-.0025,0;-.8705,2.5032,0;6.7855,4.8326,0;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;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;4.2856,3.4665,0;4.2856,4.4665,0;3.7856,3.9664,0;-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;6.7855,5.3326,0;6.7856,4.3326,0;7.2855,4.8327,0;5.2188,1.1184,0;4.3527,1.6184,0;4.8527,2.4844,0;5.7187,1.9845,0;

Duplicates CHEMBL5191689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191689.sdf

Formula	C₁₆H₁₉NO₅S
MW	337.39
InChIKey	FKOOOYYFSBDMEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.9012
PSA	93.31
MR	88.4125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.17459
PM7_Total_Energy_ev	-4058.97731
PM7_Electronic_Energy_ev	-27917.23353
PM7_Dipole_Debye	0.72738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	357.75
PM7_COSMO_Volue_cubic_ang	393.14
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	3.301924962188918
OPENEYE_Name	4-(5,6-dimethoxybenzothiophen-2-yl)-~{N}-methoxy-~{N}-methyl-4-oxo-butanamide
SMILES	c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)N(C)OC
Canonical_SMILES	CON(C(=O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OC)C
InChI	1/C16H19NO5S/c1-17(22-4)16(19)6-5-11(18)15-8-10-7-12(20-2)13(21-3)9-14(10)23-15/h7-9H,5-6H2,1-4H3
InChI_3D	1S/C16H19NO5S/c1-17(22-4)16(19)6-5-11(18)15-8-10-7-12(20-2)13(21-3)9-14(10)23-15/h7-9H,5-6H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,15,16,1,2,3,4,9,5,6,7,8,10,17,18,19,20,21,22,23/rA:42nCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;;s9;s10s15;s10s11;d9;d10;s5s12;s6s13;s14s17;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;4.2856,3.9665,0;-1.732,-.0025,0;-.8705,2.5032,0;6.7855,4.8326,0;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;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;4.2856,3.4665,0;4.2856,4.4665,0;3.7856,3.9664,0;-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;6.7855,5.3326,0;6.7856,4.3326,0;7.2855,4.8327,0;5.2188,1.1184,0;4.3527,1.6184,0;4.8527,2.4844,0;5.7187,1.9845,0;
Duplicates	CHEMBL5191689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191689.sdf