CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188640 (2530629)

Formula C₁₉H₁₆F₄N₂O₂

MW 380.35

InChIKey CCHDIWPIHDHPEV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 44

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 1

XLogP3 0

XLogP 5.09

logP 4.7356

PSA 41.57

MR 93.6587

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.61578

PM7_Total_Energy_ev -5373.50451

PM7_Electronic_Energy_ev -36595.13346

PM7_Dipole_Debye 1.95247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 376.71

PM7_COSMO_Volue_cubic_ang 423.15

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.875244604082694

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

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

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

InChI 1/C19H16F4N2O2/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-17(24-18(26)27-2)16(11-15)19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26)/f/h24H

InChI_3D 1S/C19H16F4N2O2/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-17(24-18(26)27-2)16(11-15)19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26)

AuxInfo 1/1/N:1,16,2,3,4,7,8,5,6,17,9,18,10,14,12,11,13,15,19,24,25,26,27,20,21,22,23/E:(4,5)(6,7)(21,22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s3d4;s9;s5d9;s6d11;s7d8;;;s2;s10;s11;s13s15;s12s17s18;d15;s15s16;s14;s19;s19;s19;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s20;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7306,-1.9975,0;2.6012,-2.5001,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,-3.5,0;;1.7337,-4.0026,0;.866,-2.5,0;2.6071,-3.5052,0;0,2.0104,0;4.3391,-3.5052,0;5.2052,-5.0052,0;-.866,-2.5,0;0,-1,0;1.7285,-5.7526,0;3.4731,-4.0052,0;0,-2,0;4.3391,-2.5052,0;5.2052,-4.0052,0;0,3.0104,0;2.7285,-5.7556,0;.7285,-5.7497,0;1.7255,-6.7526,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.4975,0;3.0334,-2.2488,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,-3.7494,0;5.7052,-5.0052,0;4.7052,-5.0052,0;5.2052,-5.5052,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.4731,-4.5052,0;

Duplicates CHEMBL5188640

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188640.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188640.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188640.sdf

Formula	C₁₉H₁₆F₄N₂O₂
MW	380.35
InChIKey	CCHDIWPIHDHPEV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	44
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	1
XLogP3	0
XLogP	5.09
logP	4.7356
PSA	41.57
MR	93.6587
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.61578
PM7_Total_Energy_ev	-5373.50451
PM7_Electronic_Energy_ev	-36595.13346
PM7_Dipole_Debye	1.95247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	376.71
PM7_COSMO_Volue_cubic_ang	423.15
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.875244604082694
OPENEYE_Name	methyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2-(trifluoromethyl)phenyl]carbamate
SMILES	C#CCN(c1ccc(c(c1)C(F)(F)F)NC(=O)OC)Cc2ccc(cc2)F
Canonical_SMILES	C#CCN(c1ccc(c(c1)C(F)(F)F)NC(=O)OC)Cc1ccc(cc1)F
InChI	1/C19H16F4N2O2/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-17(24-18(26)27-2)16(11-15)19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26)/f/h24H
InChI_3D	1S/C19H16F4N2O2/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-17(24-18(26)27-2)16(11-15)19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26)
AuxInfo	1/1/N:1,16,2,3,4,7,8,5,6,17,9,18,10,14,12,11,13,15,19,24,25,26,27,20,21,22,23/E:(4,5)(6,7)(21,22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s3d4;s9;s5d9;s6d11;s7d8;;;s2;s10;s11;s13s15;s12s17s18;d15;s15s16;s14;s19;s19;s19;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s20;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7306,-1.9975,0;2.6012,-2.5001,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,-3.5,0;;1.7337,-4.0026,0;.866,-2.5,0;2.6071,-3.5052,0;0,2.0104,0;4.3391,-3.5052,0;5.2052,-5.0052,0;-.866,-2.5,0;0,-1,0;1.7285,-5.7526,0;3.4731,-4.0052,0;0,-2,0;4.3391,-2.5052,0;5.2052,-4.0052,0;0,3.0104,0;2.7285,-5.7556,0;.7285,-5.7497,0;1.7255,-6.7526,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.4975,0;3.0334,-2.2488,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,-3.7494,0;5.7052,-5.0052,0;4.7052,-5.0052,0;5.2052,-5.5052,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.4731,-4.5052,0;
Duplicates	CHEMBL5188640
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188640.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188640.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188640.sdf