CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198333 (2541252)

Formula C₁₇H₁₄F₂N₂O₂

MW 316.31

InChIKey LBAJAWUSHYQBJO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.9874

PSA 41.57

MR 84.3657

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.85307

PM7_Total_Energy_ev -4169.15863

PM7_Electronic_Energy_ev -26767.06529

PM7_Dipole_Debye 4.32743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 332.58

PM7_COSMO_Volue_cubic_ang 365.92

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.512629521882115

OPENEYE_Name methyl ~{N}-[4-(3,4-difluoro-~{N}-prop-2-ynyl-anilino)phenyl]carbamate

SMILES C#CCN(c1ccc(cc1)NC(=O)OC)c2ccc(c(c2)F)F

Canonical_SMILES C#CCN(c1ccc(c(c1)F)F)c1ccc(cc1)NC(=O)OC

InChI 1/C17H14F2N2O2/c1-3-10-21(14-8-9-15(18)16(19)11-14)13-6-4-12(5-7-13)20-17(22)23-2/h1,4-9,11H,10H2,2H3,(H,20,22)/f/h20H

InChI_3D 1S/C17H14F2N2O2/c1-3-10-21(14-8-9-15(18)16(19)11-14)13-6-4-12(5-7-13)20-17(22)23-2/h1,4-9,11H,10H2,2H3,(H,20,22)

AuxInfo 1/1/N:1,16,2,3,4,5,6,7,8,17,9,10,11,12,13,14,15,22,23,18,19,20,21/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s7d9;s8;s9d13;;;s2;s10s15;s11s12s17;d15;s15s16;s13;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;/rC:2.5981,5.2604,0;1.7321,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.601,4.2579,0;-.8675,5.2656,0;;0,2.0104,0;-.866,4.2604,0;-2.6025,5.2631,0;-1.7357,5.772,0;-.866,-1.5,0;-1.7321,-3,0;.866,4.2604,0;0,-1,0;0,3.7604,0;-1.7321,-1,0;-.866,-2.5,0;-3.4707,5.7593,0;-1.7372,6.772,0;3.0311,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0333,4.0066,0;-.4341,5.5149,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;1.116,3.8274,0;.616,4.6934,0;.433,-1.25,0;

Duplicates CHEMBL5198333

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198333.sdf

Formula	C₁₇H₁₄F₂N₂O₂
MW	316.31
InChIKey	LBAJAWUSHYQBJO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.9874
PSA	41.57
MR	84.3657
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.85307
PM7_Total_Energy_ev	-4169.15863
PM7_Electronic_Energy_ev	-26767.06529
PM7_Dipole_Debye	4.32743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	332.58
PM7_COSMO_Volue_cubic_ang	365.92
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.512629521882115
OPENEYE_Name	methyl ~{N}-[4-(3,4-difluoro-~{N}-prop-2-ynyl-anilino)phenyl]carbamate
SMILES	C#CCN(c1ccc(cc1)NC(=O)OC)c2ccc(c(c2)F)F
Canonical_SMILES	C#CCN(c1ccc(c(c1)F)F)c1ccc(cc1)NC(=O)OC
InChI	1/C17H14F2N2O2/c1-3-10-21(14-8-9-15(18)16(19)11-14)13-6-4-12(5-7-13)20-17(22)23-2/h1,4-9,11H,10H2,2H3,(H,20,22)/f/h20H
InChI_3D	1S/C17H14F2N2O2/c1-3-10-21(14-8-9-15(18)16(19)11-14)13-6-4-12(5-7-13)20-17(22)23-2/h1,4-9,11H,10H2,2H3,(H,20,22)
AuxInfo	1/1/N:1,16,2,3,4,5,6,7,8,17,9,10,11,12,13,14,15,22,23,18,19,20,21/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s7d9;s8;s9d13;;;s2;s10s15;s11s12s17;d15;s15s16;s13;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;/rC:2.5981,5.2604,0;1.7321,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.601,4.2579,0;-.8675,5.2656,0;;0,2.0104,0;-.866,4.2604,0;-2.6025,5.2631,0;-1.7357,5.772,0;-.866,-1.5,0;-1.7321,-3,0;.866,4.2604,0;0,-1,0;0,3.7604,0;-1.7321,-1,0;-.866,-2.5,0;-3.4707,5.7593,0;-1.7372,6.772,0;3.0311,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0333,4.0066,0;-.4341,5.5149,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;1.116,3.8274,0;.616,4.6934,0;.433,-1.25,0;
Duplicates	CHEMBL5198333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198333.sdf