CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08614 (8230)

Formula C₂₀H₂₃F₃N₄O₅S

MW 488.49

InChIKey MYFMPKCOIMRDDD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.5992

PSA 134.75

MR 115.513

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.87292

PM7_Total_Energy_ev -6562.01045

PM7_Electronic_Energy_ev -55029.77137

PM7_Dipole_Debye 3.85856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 423.67

PM7_COSMO_Volue_cubic_ang 540.84

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.3857538784744667

OPENEYE_Name 2-[3-(methylsulfamoylamino)-2-oxo-6-phenyl-1-pyridyl]-~{N}-[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide

SMILES c1ccc(cc1)c2ccc(c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)NS(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)Nc1ccc(n(c1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccccc1

InChI 1/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/f/h25H

InChI_3D 1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,8,7,17,19,6,10,9,13,18,12,11,20,30,31,32,24,23,22,21,27,26,25,28,29,33/E:(1,2)(5,6)(7,8)(21,22,23)(31,32)/F:m/E:m/CRV:33.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d7;d8;s10;;;;;;s13;s12;s14s15s18;s12;s9s11s17;s10;s13s18;s16;d11;d12;d13;;;s20;s20;s20;s22s24d28d29;s1;s2;s3;s4;s5;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s22;s23;s24;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.134,6.2604,0;0,4.7604,0;-1.866,7.2604,0;-2.866,6.2604,0;4.1167,1.6178,0;0,3.7604,0;-.866,6.2604,0;-1.866,6.2604,0;.634,7.1264,0;0,2.0104,0;2.3818,-.3797,0;-.866,5.2604,0;4.1153,.6178,0;1.735,2.0001,0;.634,5.3944,0;.866,5.2604,0;2.7498,.9858,0;3.7473,-.7477,0;-.2321,7.6264,0;1.5,6.6264,0;1.134,7.9925,0;3.2485,.119,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-1.3001,.2469,0;0,-.5,0;-2.366,7.2604,0;-1.366,7.2604,0;-1.866,7.7604,0;-2.866,6.7604,0;-2.866,5.7604,0;-3.366,6.2604,0;4.6167,1.6171,0;3.6167,1.6185,0;4.1174,2.1178,0;.5,3.7604,0;-.5,3.7604,0;-.866,6.7604,0;-1.866,5.7604,0;2.381,-.8797,0;-1.299,5.0104,0;4.5479,.3672,0;

Duplicates DB08614

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08614.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08614.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08614.sdf

Formula	C₂₀H₂₃F₃N₄O₅S
MW	488.49
InChIKey	MYFMPKCOIMRDDD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.5992
PSA	134.75
MR	115.513
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.87292
PM7_Total_Energy_ev	-6562.01045
PM7_Electronic_Energy_ev	-55029.77137
PM7_Dipole_Debye	3.85856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	423.67
PM7_COSMO_Volue_cubic_ang	540.84
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.3857538784744667
OPENEYE_Name	2-[3-(methylsulfamoylamino)-2-oxo-6-phenyl-1-pyridyl]-~{N}-[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide
SMILES	c1ccc(cc1)c2ccc(c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)NS(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)Nc1ccc(n(c1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccccc1
InChI	1/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/f/h25H
InChI_3D	1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,8,7,17,19,6,10,9,13,18,12,11,20,30,31,32,24,23,22,21,27,26,25,28,29,33/E:(1,2)(5,6)(7,8)(21,22,23)(31,32)/F:m/E:m/CRV:33.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d7;d8;s10;;;;;;s13;s12;s14s15s18;s12;s9s11s17;s10;s13s18;s16;d11;d12;d13;;;s20;s20;s20;s22s24d28d29;s1;s2;s3;s4;s5;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s22;s23;s24;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.134,6.2604,0;0,4.7604,0;-1.866,7.2604,0;-2.866,6.2604,0;4.1167,1.6178,0;0,3.7604,0;-.866,6.2604,0;-1.866,6.2604,0;.634,7.1264,0;0,2.0104,0;2.3818,-.3797,0;-.866,5.2604,0;4.1153,.6178,0;1.735,2.0001,0;.634,5.3944,0;.866,5.2604,0;2.7498,.9858,0;3.7473,-.7477,0;-.2321,7.6264,0;1.5,6.6264,0;1.134,7.9925,0;3.2485,.119,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-1.3001,.2469,0;0,-.5,0;-2.366,7.2604,0;-1.366,7.2604,0;-1.866,7.7604,0;-2.866,6.7604,0;-2.866,5.7604,0;-3.366,6.2604,0;4.6167,1.6171,0;3.6167,1.6185,0;4.1174,2.1178,0;.5,3.7604,0;-.5,3.7604,0;-.866,6.7604,0;-1.866,5.7604,0;2.381,-.8797,0;-1.299,5.0104,0;4.5479,.3672,0;
Duplicates	DB08614
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08614.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08614.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08614.sdf