CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08119 (7668)

Formula C₁₈H₂₃F₃N₂O₃

MW 372.39

InChIKey MZNXJCZDQRNGRC-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.1779

PSA 75.27

MR 90.6794

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.0158

PM7_Total_Energy_ev -5178.25166

PM7_Electronic_Energy_ev -39204.74055

PM7_Dipole_Debye 6.23542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 366.79

PM7_COSMO_Volue_cubic_ang 444.2

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 3.0342162902872176

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-benzyl-3,3,3-trifluoro-2-oxo-propyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)C(F)(F)F)NC(=O)C(CC(C)C)NC(=O)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1)NC(=O)C)C

InChI 1/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/f/h22-23H

InChI_3D 1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1

AuxInfo 1/1/N:11,12,10,1,2,3,4,5,14,13,17,8,6,15,16,7,9,18,24,25,26,20,19,22,21,23/E:(1,2)(5,6)(7,8)(19,20,21)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;;s6;;s7s13;s9s14;s11s12s14;s7;s9s15;s8s16;d7;d8;d9;s18;s18;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;2.366,5.6444,0;.866,5.5104,0;3.366,5.6444,0;1.866,8.5104,0;.866,9.5104,0;0,3.0104,0;.866,7.5104,0;0,4.0104,0;.866,6.5104,0;.866,8.5104,0;-1.5,4.8764,0;0,5.0104,0;1.866,6.5104,0;-1.5,3.1444,0;1.866,4.7783,0;1.732,5.0104,0;-.634,5.3764,0;-2.366,4.3764,0;-2,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,5.1444,0;3.366,6.1444,0;3.866,5.6444,0;1.866,8.0104,0;1.866,9.0104,0;2.366,8.5104,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;.5,3.0104,0;-.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;.5,4.0104,0;.366,6.5104,0;.366,8.5104,0;-.433,5.2604,0;2.116,6.9434,0;

Duplicates DB08119

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08119.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08119.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08119.sdf

Formula	C₁₈H₂₃F₃N₂O₃
MW	372.39
InChIKey	MZNXJCZDQRNGRC-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.1779
PSA	75.27
MR	90.6794
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.0158
PM7_Total_Energy_ev	-5178.25166
PM7_Electronic_Energy_ev	-39204.74055
PM7_Dipole_Debye	6.23542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	366.79
PM7_COSMO_Volue_cubic_ang	444.2
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	3.0342162902872176
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-benzyl-3,3,3-trifluoro-2-oxo-propyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)C(F)(F)F)NC(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1)NC(=O)C)C
InChI	1/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/f/h22-23H
InChI_3D	1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1
AuxInfo	1/1/N:11,12,10,1,2,3,4,5,14,13,17,8,6,15,16,7,9,18,24,25,26,20,19,22,21,23/E:(1,2)(5,6)(7,8)(19,20,21)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;;s6;;s7s13;s9s14;s11s12s14;s7;s9s15;s8s16;d7;d8;d9;s18;s18;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;2.366,5.6444,0;.866,5.5104,0;3.366,5.6444,0;1.866,8.5104,0;.866,9.5104,0;0,3.0104,0;.866,7.5104,0;0,4.0104,0;.866,6.5104,0;.866,8.5104,0;-1.5,4.8764,0;0,5.0104,0;1.866,6.5104,0;-1.5,3.1444,0;1.866,4.7783,0;1.732,5.0104,0;-.634,5.3764,0;-2.366,4.3764,0;-2,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,5.1444,0;3.366,6.1444,0;3.866,5.6444,0;1.866,8.0104,0;1.866,9.0104,0;2.366,8.5104,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;.5,3.0104,0;-.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;.5,4.0104,0;.366,6.5104,0;.366,8.5104,0;-.433,5.2604,0;2.116,6.9434,0;
Duplicates	DB08119
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08119.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08119.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08119.sdf