CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05884 (5591)

Formula C₂₀H₂₁FN₂O₅S

MW 420.46

InChIKey VBRUONUESYTIDA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.3019

PSA 106.02

MR 108.98

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.611

PM7_Total_Energy_ev -5230.6715

PM7_Electronic_Energy_ev -41561.33505

PM7_Dipole_Debye 7.59925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 403.77

PM7_COSMO_Volue_cubic_ang 474.36

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 3.3626117880881012

OPENEYE_Name 2-(4-fluorophenyl)-5-isopropoxy-6-(methanesulfonamido)-~{N}-methyl-benzofuran-3-carboxamide

SMILES c1cc(ccc1c2c(c3cc(c(cc3o2)NS(=O)(=O)C)OC(C)C)C(=O)NC)F

Canonical_SMILES CNC(=O)c1c(oc2c1cc(OC(C)C)c(c2)NS(=O)(=O)C)c1ccc(cc1)F

InChI 1/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,6,20,8,13,7,10,11,12,9,14,15,28,22,21,23,24,25,27,26,29/E:(1,2)(5,6)(7,8)(25,26)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s6;d6s7;s5d10;s3d4;s8d9;s9;;;;;s16s17;s10;s15s18;d15;;;s11s14;s12s20;s13;s19s21d24d25;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:5.5332,1.3699,0;5.5333,-.3651,0;6.5384,1.37,0;6.5385,-.365,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.0358,.5024,0;2.6938,-.3125,0;0,1.0058,0;1.736,1.0058,0;;7.0462,.5025,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8624,-2.5012,0;-1.8639,-1.5027,0;2.6426,-2.9578,0;-2.5211,2.8734,0;-.8639,-1.5013,0;-1.5181,1.8763,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.5211,2.8793,0;-1.524,3.8763,0;2.6938,1.3169,0;-.8653,-.5013,0;8.0462,.5026,0;-1.5211,2.8763,0;5.2826,1.8026,0;5.2827,-.7977,0;6.7871,1.8038,0;6.7873,-.7987,0;.8677,-.9978,0;.868,2.0138,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-1.8631,-2.0027,0;-1.8646,-1.0027,0;-2.3639,-1.5034,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;-2.5225,3.3734,0;-2.5196,2.3734,0;-3.0211,2.8719,0;-.3639,-1.5005,0;-1.9504,1.625,0;1.8445,-1.9027,0;

Duplicates DB05884

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05884.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05884.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05884.sdf

Formula	C₂₀H₂₁FN₂O₅S
MW	420.46
InChIKey	VBRUONUESYTIDA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.3019
PSA	106.02
MR	108.98
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.611
PM7_Total_Energy_ev	-5230.6715
PM7_Electronic_Energy_ev	-41561.33505
PM7_Dipole_Debye	7.59925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	403.77
PM7_COSMO_Volue_cubic_ang	474.36
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	3.3626117880881012
OPENEYE_Name	2-(4-fluorophenyl)-5-isopropoxy-6-(methanesulfonamido)-~{N}-methyl-benzofuran-3-carboxamide
SMILES	c1cc(ccc1c2c(c3cc(c(cc3o2)NS(=O)(=O)C)OC(C)C)C(=O)NC)F
Canonical_SMILES	CNC(=O)c1c(oc2c1cc(OC(C)C)c(c2)NS(=O)(=O)C)c1ccc(cc1)F
InChI	1/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,6,20,8,13,7,10,11,12,9,14,15,28,22,21,23,24,25,27,26,29/E:(1,2)(5,6)(7,8)(25,26)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s6;d6s7;s5d10;s3d4;s8d9;s9;;;;;s16s17;s10;s15s18;d15;;;s11s14;s12s20;s13;s19s21d24d25;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:5.5332,1.3699,0;5.5333,-.3651,0;6.5384,1.37,0;6.5385,-.365,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.0358,.5024,0;2.6938,-.3125,0;0,1.0058,0;1.736,1.0058,0;;7.0462,.5025,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8624,-2.5012,0;-1.8639,-1.5027,0;2.6426,-2.9578,0;-2.5211,2.8734,0;-.8639,-1.5013,0;-1.5181,1.8763,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.5211,2.8793,0;-1.524,3.8763,0;2.6938,1.3169,0;-.8653,-.5013,0;8.0462,.5026,0;-1.5211,2.8763,0;5.2826,1.8026,0;5.2827,-.7977,0;6.7871,1.8038,0;6.7873,-.7987,0;.8677,-.9978,0;.868,2.0138,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-1.8631,-2.0027,0;-1.8646,-1.0027,0;-2.3639,-1.5034,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;-2.5225,3.3734,0;-2.5196,2.3734,0;-3.0211,2.8719,0;-.3639,-1.5005,0;-1.9504,1.625,0;1.8445,-1.9027,0;
Duplicates	DB05884
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05884.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05884.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05884.sdf