CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100223 (247)

Formula C₁₅H₂₂F₃N₅O₄

MW 393.37

InChIKey HMFOAWYQFBPUEI-MDOSNDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 0.90388

PSA 140.19

MR 86.1658

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.09209

PM7_Total_Energy_ev -5650.271

PM7_Electronic_Energy_ev -41936.04869

PM7_Dipole_Debye 4.6039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 384.84

PM7_COSMO_Volue_cubic_ang 471.94

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 10.007

PM7_Global_Hardness_ev 5.0035

PM7_Global_Softness_ev 0.199860097931448

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.250875

PM7_Electrophilicity_ev 2.690170105925852

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[[2-(cyanomethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

SMILES C(#N)CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)F

Canonical_SMILES N#CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)CC(C)C)C

InChI 1/C15H22F3N5O4/c1-8(2)6-10(23-14(27)15(16,17)18)13(26)22-9(3)12(25)21-7-11(24)20-5-4-19/h8-10H,5-7H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)/f/h20-23H

InChI_3D 1S/C15H22F3N5O4/c1-8(2)6-10(23-14(27)15(16,17)18)13(26)22-9(3)12(25)21-7-11(24)20-5-4-19/h8-10H,5-7H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)/t9-,10-/m0/s1

AuxInfo 1/1/N:7,8,6,1,9,11,10,14,12,13,2,3,4,5,15,25,26,27,16,17,18,19,20,21,22,23,24/E:(1,2)(16,17,18)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;s3s6;s4s11;s7s8s11;s5;t1;s2s9;s3s10;s4s12;s5s13;d2;d3;d4;d5;s15;s15;s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;.134,-1.5,0;-.7321,-4,0;-2.2321,-5.866,0;-4.7321,-5,0;-.7321,-6,0;-4.2321,-7.866,0;-3.2321,-8.866,0;1,0,0;.134,-2.5,0;-3.2321,-6.866,0;-.7321,-5,0;-3.2321,-5.866,0;-3.2321,-7.866,0;-5.7321,-5,0;-1,0,0;1,-1,0;.134,-3.5,0;-1.7321,-5,0;-4.2321,-5.866,0;-.7321,-1,0;-1.5981,-3.5,0;-1.7321,-6.7321,0;-4.2321,-4.134,0;-5.7321,-4,0;-5.7321,-6,0;-6.7321,-5,0;-1.2321,-6,0;-.2321,-6,0;-.7321,-6.5,0;-4.2321,-7.366,0;-4.2321,-8.366,0;-4.7321,-7.866,0;-3.7321,-8.866,0;-2.7321,-8.866,0;-3.2321,-9.366,0;1.5,0,0;1,.5,0;-.366,-2.5,0;.634,-2.5,0;-3.7321,-6.866,0;-2.7321,-6.866,0;-.2321,-5,0;-3.2321,-5.366,0;-2.7321,-7.866,0;1.433,-1.25,0;.567,-3.75,0;-1.9821,-4.567,0;-4.4821,-6.299,0;

Duplicates CHEMBL100223

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.sdf

Formula	C₁₅H₂₂F₃N₅O₄
MW	393.37
InChIKey	HMFOAWYQFBPUEI-MDOSNDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	0.90388
PSA	140.19
MR	86.1658
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.09209
PM7_Total_Energy_ev	-5650.271
PM7_Electronic_Energy_ev	-41936.04869
PM7_Dipole_Debye	4.6039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	384.84
PM7_COSMO_Volue_cubic_ang	471.94
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	10.007
PM7_Global_Hardness_ev	5.0035
PM7_Global_Softness_ev	0.199860097931448
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.250875
PM7_Electrophilicity_ev	2.690170105925852
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[2-(cyanomethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILES	C(#N)CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)F
Canonical_SMILES	N#CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)CC(C)C)C
InChI	1/C15H22F3N5O4/c1-8(2)6-10(23-14(27)15(16,17)18)13(26)22-9(3)12(25)21-7-11(24)20-5-4-19/h8-10H,5-7H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)/f/h20-23H
InChI_3D	1S/C15H22F3N5O4/c1-8(2)6-10(23-14(27)15(16,17)18)13(26)22-9(3)12(25)21-7-11(24)20-5-4-19/h8-10H,5-7H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)/t9-,10-/m0/s1
AuxInfo	1/1/N:7,8,6,1,9,11,10,14,12,13,2,3,4,5,15,25,26,27,16,17,18,19,20,21,22,23,24/E:(1,2)(16,17,18)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;s3s6;s4s11;s7s8s11;s5;t1;s2s9;s3s10;s4s12;s5s13;d2;d3;d4;d5;s15;s15;s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;.134,-1.5,0;-.7321,-4,0;-2.2321,-5.866,0;-4.7321,-5,0;-.7321,-6,0;-4.2321,-7.866,0;-3.2321,-8.866,0;1,0,0;.134,-2.5,0;-3.2321,-6.866,0;-.7321,-5,0;-3.2321,-5.866,0;-3.2321,-7.866,0;-5.7321,-5,0;-1,0,0;1,-1,0;.134,-3.5,0;-1.7321,-5,0;-4.2321,-5.866,0;-.7321,-1,0;-1.5981,-3.5,0;-1.7321,-6.7321,0;-4.2321,-4.134,0;-5.7321,-4,0;-5.7321,-6,0;-6.7321,-5,0;-1.2321,-6,0;-.2321,-6,0;-.7321,-6.5,0;-4.2321,-7.366,0;-4.2321,-8.366,0;-4.7321,-7.866,0;-3.7321,-8.866,0;-2.7321,-8.866,0;-3.2321,-9.366,0;1.5,0,0;1,.5,0;-.366,-2.5,0;.634,-2.5,0;-3.7321,-6.866,0;-2.7321,-6.866,0;-.2321,-5,0;-3.2321,-5.366,0;-2.7321,-7.866,0;1.433,-1.25,0;.567,-3.75,0;-1.9821,-4.567,0;-4.4821,-6.299,0;
Duplicates	CHEMBL100223
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.sdf