CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198224 (2541146)

Formula C₁₈H₁₆F₂N₂O₂

MW 330.34

InChIKey YSMQWCHTANMSQP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

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 3.98

logP 3.8559

PSA 41.57

MR 88.6147

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.09725

PM7_Total_Energy_ev -4318.99171

PM7_Electronic_Energy_ev -28696.92413

PM7_Dipole_Debye 1.73118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 349.54

PM7_COSMO_Volue_cubic_ang 389.81

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.3714201332669074

OPENEYE_Name methyl ~{N}-[2-fluoro-4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate

SMILES C#CCN(c1ccc(c(c1)F)NC(=O)OC)Cc2ccc(cc2)F

Canonical_SMILES C#CCN(c1ccc(c(c1)F)NC(=O)OC)Cc1ccc(cc1)F

InChI 1/C18H16F2N2O2/c1-3-10-22(12-13-4-6-14(19)7-5-13)15-8-9-17(16(20)11-15)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H16F2N2O2/c1-3-10-22(12-13-4-6-14(19)7-5-13)15-8-9-17(16(20)11-15)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)

AuxInfo 1/1/N:1,16,2,3,4,7,8,5,6,17,9,18,10,13,11,14,12,15,23,24,19,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s3d4;s5d9;s6;s7d8;s9d12;;;s2;s10;s12s15;s11s17s18;d15;s15s16;s13;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-2.0012,0;2.601,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5052,0;;.866,-2.5,0;2.6025,-3.5027,0;0,2.0104,0;1.7357,-4.0116,0;3.4751,-4.9989,0;4.3477,-6.495,0;-.866,-2.5,0;0,-1,0;3.4707,-3.9989,0;0,-2,0;2.6113,-5.5027,0;4.3433,-5.495,0;0,3.0104,0;1.7372,-5.0116,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7321,-1.5012,0;3.0333,-2.2462,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-3.7545,0;4.8477,-6.4928,0;3.8477,-6.4972,0;4.3499,-6.995,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.9026,-3.747,0;

Duplicates CHEMBL5198224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198224.sdf

Formula	C₁₈H₁₆F₂N₂O₂
MW	330.34
InChIKey	YSMQWCHTANMSQP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
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	3.98
logP	3.8559
PSA	41.57
MR	88.6147
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.09725
PM7_Total_Energy_ev	-4318.99171
PM7_Electronic_Energy_ev	-28696.92413
PM7_Dipole_Debye	1.73118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	349.54
PM7_COSMO_Volue_cubic_ang	389.81
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.3714201332669074
OPENEYE_Name	methyl ~{N}-[2-fluoro-4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate
SMILES	C#CCN(c1ccc(c(c1)F)NC(=O)OC)Cc2ccc(cc2)F
Canonical_SMILES	C#CCN(c1ccc(c(c1)F)NC(=O)OC)Cc1ccc(cc1)F
InChI	1/C18H16F2N2O2/c1-3-10-22(12-13-4-6-14(19)7-5-13)15-8-9-17(16(20)11-15)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H16F2N2O2/c1-3-10-22(12-13-4-6-14(19)7-5-13)15-8-9-17(16(20)11-15)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)
AuxInfo	1/1/N:1,16,2,3,4,7,8,5,6,17,9,18,10,13,11,14,12,15,23,24,19,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s3d4;s5d9;s6;s7d8;s9d12;;;s2;s10;s12s15;s11s17s18;d15;s15s16;s13;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-2.0012,0;2.601,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5052,0;;.866,-2.5,0;2.6025,-3.5027,0;0,2.0104,0;1.7357,-4.0116,0;3.4751,-4.9989,0;4.3477,-6.495,0;-.866,-2.5,0;0,-1,0;3.4707,-3.9989,0;0,-2,0;2.6113,-5.5027,0;4.3433,-5.495,0;0,3.0104,0;1.7372,-5.0116,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7321,-1.5012,0;3.0333,-2.2462,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-3.7545,0;4.8477,-6.4928,0;3.8477,-6.4972,0;4.3499,-6.995,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.9026,-3.747,0;
Duplicates	CHEMBL5198224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198224.sdf