CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103110 (3204)

Formula C₉H₁₁F₃N₄O₃

MW 280.21

InChIKey RFDDGXOXRICLPE-RVQYIEHVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP -0.01792

PSA 111.09

MR 54.3221

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.37334

PM7_Total_Energy_ev -4282.52041

PM7_Electronic_Energy_ev -25906.28643

PM7_Dipole_Debye 4.11523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.242

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 250.34

PM7_COSMO_Volue_cubic_ang 301.6

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 10.242

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 2.9237483139178417

OPENEYE_Name (2~{S})-~{N}-[2-(cyanomethylamino)-2-oxo-ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

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

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

InChI 1/C9H11F3N4O3/c1-5(16-8(19)9(10,11)12)7(18)15-4-6(17)14-3-2-13/h5H,3-4H2,1H3,(H,14,17)(H,15,18)(H,16,19)/f/h14-16H

InChI_3D 1S/C9H11F3N4O3/c1-5(16-8(19)9(10,11)12)7(18)15-4-6(17)14-3-2-13/h5H,3-4H2,1H3,(H,14,17)(H,15,18)(H,16,19)/t5-/m0/s1

AuxInfo 1/1/N:5,1,6,7,8,2,3,4,9,17,18,19,10,11,12,13,14,15,16/E:(10,11,12)/F:m/E:m/rA:30cCCCCCCCCCNNNNOOOFFFHHHHHHHHHHH/rB:;;;;s1;s2;s3s5;s4;t1;s2s6;s3s7;s4s8;d2;d3;d4;s9;s9;s9;s5;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;2.5,-.866,0;5,-1.7321,0;6.866,-3.2321,0;7,-1.7321,0;1,0,0;3.5,-.866,0;6,-1.7321,0;6.866,-4.2321,0;-1,0,0;2,0,0;4.5,-.866,0;6,-2.7321,0;2,-1.7321,0;4.5,-2.5981,0;7.732,-2.7321,0;7.866,-4.2321,0;5.866,-4.2321,0;6.866,-5.2321,0;7,-2.2321,0;7,-1.2321,0;7.5,-1.7321,0;1,.5,0;1,-.5,0;3.5,-1.366,0;3.5,-.366,0;6,-1.2321,0;2.25,.433,0;4.75,-.433,0;5.567,-2.9821,0;

Duplicates CHEMBL103110

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103110.sdf

Formula	C₉H₁₁F₃N₄O₃
MW	280.21
InChIKey	RFDDGXOXRICLPE-RVQYIEHVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	-0.01792
PSA	111.09
MR	54.3221
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.37334
PM7_Total_Energy_ev	-4282.52041
PM7_Electronic_Energy_ev	-25906.28643
PM7_Dipole_Debye	4.11523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.242
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	250.34
PM7_COSMO_Volue_cubic_ang	301.6
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	10.242
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	2.9237483139178417
OPENEYE_Name	(2~{S})-~{N}-[2-(cyanomethylamino)-2-oxo-ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILES	C(#N)CNC(=O)CNC(=O)C(C)NC(=O)C(F)(F)F
Canonical_SMILES	N#CCNC(=O)CNC(=O)[C@@H](NC(=O)C(F)(F)F)C
InChI	1/C9H11F3N4O3/c1-5(16-8(19)9(10,11)12)7(18)15-4-6(17)14-3-2-13/h5H,3-4H2,1H3,(H,14,17)(H,15,18)(H,16,19)/f/h14-16H
InChI_3D	1S/C9H11F3N4O3/c1-5(16-8(19)9(10,11)12)7(18)15-4-6(17)14-3-2-13/h5H,3-4H2,1H3,(H,14,17)(H,15,18)(H,16,19)/t5-/m0/s1
AuxInfo	1/1/N:5,1,6,7,8,2,3,4,9,17,18,19,10,11,12,13,14,15,16/E:(10,11,12)/F:m/E:m/rA:30cCCCCCCCCCNNNNOOOFFFHHHHHHHHHHH/rB:;;;;s1;s2;s3s5;s4;t1;s2s6;s3s7;s4s8;d2;d3;d4;s9;s9;s9;s5;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;2.5,-.866,0;5,-1.7321,0;6.866,-3.2321,0;7,-1.7321,0;1,0,0;3.5,-.866,0;6,-1.7321,0;6.866,-4.2321,0;-1,0,0;2,0,0;4.5,-.866,0;6,-2.7321,0;2,-1.7321,0;4.5,-2.5981,0;7.732,-2.7321,0;7.866,-4.2321,0;5.866,-4.2321,0;6.866,-5.2321,0;7,-2.2321,0;7,-1.2321,0;7.5,-1.7321,0;1,.5,0;1,-.5,0;3.5,-1.366,0;3.5,-.366,0;6,-1.2321,0;2.25,.433,0;4.75,-.433,0;5.567,-2.9821,0;
Duplicates	CHEMBL103110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103110.sdf