CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185685 (2527479)

Formula C₁₇H₁₆F₅N₃O₂

MW 389.33

InChIKey DLTUKHNOWLHZDN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.4735

PSA 76.38

MR 90.1508

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.50922

PM7_Total_Energy_ev -5781.97562

PM7_Electronic_Energy_ev -36963.04677

PM7_Dipole_Debye 4.32343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 380.97

PM7_COSMO_Volue_cubic_ang 411.78

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 2.9583156175354786

OPENEYE_Name ethyl ~{N}-[2-amino-3,5-difluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate

SMILES c1cc(ccc1CNc2c(cc(c(c2F)N)NC(=O)OCC)F)C(F)(F)F

Canonical_SMILES CCOC(=O)Nc1cc(F)c(c(c1N)F)NCc1ccc(cc1)C(F)(F)F

InChI 1/C17H16F5N3O2/c1-2-27-16(26)25-12-7-11(18)15(13(19)14(12)23)24-8-9-3-5-10(6-4-9)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C17H16F5N3O2/c1-2-27-16(26)25-12-7-11(18)15(13(19)14(12)23)24-8-9-3-5-10(6-4-9)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26)

AuxInfo 1/1/N:14,16,1,2,3,4,5,15,6,7,11,8,12,9,10,13,17,23,24,25,26,27,18,20,19,21,22/E:(3,4)(5,6)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNOOFFFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;;s5d10;d9s10;;;s6;s14;s7;s9;s8s13;s10s15;d13;s13s16;s11;s12;s17;s17;s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-4.0053,0;;0,2.0104,0;-2.5981,-3.5103,0;-2.601,-2.5051,0;-.866,-2.5,0;-.8631,-3.5052,0;-1.735,-1.9949,0;-3.4575,-5.0141,0;-4.3125,-7.5179,0;0,-1,0;-4.3169,-6.5179,0;0,3.0104,0;-3.47,-2.0102,0;-3.4619,-4.0141,0;0,-2,0;-2.5892,-5.5103,0;-4.3213,-5.5179,0;.0037,-4.0039,0;-1.738,-.9949,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-4.5053,0;-4.8125,-7.5201,0;-3.8125,-7.5157,0;-4.3103,-8.0179,0;.5,-1,0;-.5,-1,0;-3.8169,-6.5157,0;-4.8169,-6.5201,0;-3.9015,-2.2628,0;-3.4729,-1.5102,0;-3.896,-3.766,0;.433,-2.25,0;

Duplicates CHEMBL5185685

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185685.sdf

Formula	C₁₇H₁₆F₅N₃O₂
MW	389.33
InChIKey	DLTUKHNOWLHZDN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.4735
PSA	76.38
MR	90.1508
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.50922
PM7_Total_Energy_ev	-5781.97562
PM7_Electronic_Energy_ev	-36963.04677
PM7_Dipole_Debye	4.32343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	380.97
PM7_COSMO_Volue_cubic_ang	411.78
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	2.9583156175354786
OPENEYE_Name	ethyl ~{N}-[2-amino-3,5-difluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILES	c1cc(ccc1CNc2c(cc(c(c2F)N)NC(=O)OCC)F)C(F)(F)F
Canonical_SMILES	CCOC(=O)Nc1cc(F)c(c(c1N)F)NCc1ccc(cc1)C(F)(F)F
InChI	1/C17H16F5N3O2/c1-2-27-16(26)25-12-7-11(18)15(13(19)14(12)23)24-8-9-3-5-10(6-4-9)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C17H16F5N3O2/c1-2-27-16(26)25-12-7-11(18)15(13(19)14(12)23)24-8-9-3-5-10(6-4-9)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26)
AuxInfo	1/1/N:14,16,1,2,3,4,5,15,6,7,11,8,12,9,10,13,17,23,24,25,26,27,18,20,19,21,22/E:(3,4)(5,6)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNOOFFFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;;s5d10;d9s10;;;s6;s14;s7;s9;s8s13;s10s15;d13;s13s16;s11;s12;s17;s17;s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-4.0053,0;;0,2.0104,0;-2.5981,-3.5103,0;-2.601,-2.5051,0;-.866,-2.5,0;-.8631,-3.5052,0;-1.735,-1.9949,0;-3.4575,-5.0141,0;-4.3125,-7.5179,0;0,-1,0;-4.3169,-6.5179,0;0,3.0104,0;-3.47,-2.0102,0;-3.4619,-4.0141,0;0,-2,0;-2.5892,-5.5103,0;-4.3213,-5.5179,0;.0037,-4.0039,0;-1.738,-.9949,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-4.5053,0;-4.8125,-7.5201,0;-3.8125,-7.5157,0;-4.3103,-8.0179,0;.5,-1,0;-.5,-1,0;-3.8169,-6.5157,0;-4.8169,-6.5201,0;-3.9015,-2.2628,0;-3.4729,-1.5102,0;-3.896,-3.766,0;.433,-2.25,0;
Duplicates	CHEMBL5185685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185685.sdf