CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198035 (2540940)

Formula C₁₈H₂₉F₂N₃O

MW 341.45

InChIKey PZQMZHMAVHIVAR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.46

logP 5.4674

PSA 54.88

MR 93.9447

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.8551

PM7_Total_Energy_ev -4388.56119

PM7_Electronic_Energy_ev -28909.60163

PM7_Dipole_Debye 3.19251

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 422.58

PM7_COSMO_Volue_cubic_ang 444.61

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -5.8145

PM7_Electronigativity_ev 5.8145

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 3.6411858104469577

OPENEYE_Name ~{N}-(4,6-difluoropyrimidin-2-yl)tetradecanamide

SMILES c1c(nc(nc1F)NC(=O)CCCCCCCCCCCCC)F

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1nc(F)cc(n1)F

InChI 1/C18H29F2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(24)23-18-21-15(19)14-16(20)22-18/h14H,2-13H2,1H3,(H,21,22,23,24)/f/h23H

InChI_3D 1S/C18H29F2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(24)23-18-21-15(19)14-16(20)22-18/h14H,2-13H2,1H3,(H,21,22,23,24)

AuxInfo 1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,1,2,3,5,4,23,24,19,20,21,22/E:(15,16)(19,20)(21,22)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s4s5;d5;s2;s3;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;13.8822,8.97,0;3.4726,3.0001,0;13.0148,8.4725,0;4.3401,3.4976,0;12.1473,7.975,0;5.2076,3.9951,0;11.2798,7.4775,0;6.075,4.4926,0;10.4124,6.98,0;6.9425,4.9901,0;9.5449,6.4826,0;7.81,5.4876,0;8.6774,5.9851,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;13.6335,9.4038,0;14.131,8.5363,0;14.316,9.2188,0;3.2239,3.4338,0;3.7214,2.5664,0;13.2635,8.0388,0;12.766,8.9063,0;4.0913,3.9313,0;4.5888,3.0638,0;12.396,7.5413,0;11.8985,8.4088,0;4.9588,4.4288,0;5.4563,3.5613,0;11.0311,7.9113,0;11.5286,7.0438,0;5.8263,4.9263,0;6.3238,4.0588,0;10.1636,7.4138,0;10.6611,6.5463,0;6.6937,5.4238,0;7.1912,4.5563,0;9.2961,6.9163,0;9.7936,6.0488,0;7.5612,5.9213,0;8.0587,5.0538,0;8.4287,6.4188,0;8.9262,5.5513,0;3.0346,1.2513,0;

Duplicates CHEMBL5198035

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198035.sdf

Formula	C₁₈H₂₉F₂N₃O
MW	341.45
InChIKey	PZQMZHMAVHIVAR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.46
logP	5.4674
PSA	54.88
MR	93.9447
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.8551
PM7_Total_Energy_ev	-4388.56119
PM7_Electronic_Energy_ev	-28909.60163
PM7_Dipole_Debye	3.19251
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	422.58
PM7_COSMO_Volue_cubic_ang	444.61
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-5.8145
PM7_Electronigativity_ev	5.8145
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	3.6411858104469577
OPENEYE_Name	~{N}-(4,6-difluoropyrimidin-2-yl)tetradecanamide
SMILES	c1c(nc(nc1F)NC(=O)CCCCCCCCCCCCC)F
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nc(F)cc(n1)F
InChI	1/C18H29F2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(24)23-18-21-15(19)14-16(20)22-18/h14H,2-13H2,1H3,(H,21,22,23,24)/f/h23H
InChI_3D	1S/C18H29F2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(24)23-18-21-15(19)14-16(20)22-18/h14H,2-13H2,1H3,(H,21,22,23,24)
AuxInfo	1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,1,2,3,5,4,23,24,19,20,21,22/E:(15,16)(19,20)(21,22)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s4s5;d5;s2;s3;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;13.8822,8.97,0;3.4726,3.0001,0;13.0148,8.4725,0;4.3401,3.4976,0;12.1473,7.975,0;5.2076,3.9951,0;11.2798,7.4775,0;6.075,4.4926,0;10.4124,6.98,0;6.9425,4.9901,0;9.5449,6.4826,0;7.81,5.4876,0;8.6774,5.9851,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;13.6335,9.4038,0;14.131,8.5363,0;14.316,9.2188,0;3.2239,3.4338,0;3.7214,2.5664,0;13.2635,8.0388,0;12.766,8.9063,0;4.0913,3.9313,0;4.5888,3.0638,0;12.396,7.5413,0;11.8985,8.4088,0;4.9588,4.4288,0;5.4563,3.5613,0;11.0311,7.9113,0;11.5286,7.0438,0;5.8263,4.9263,0;6.3238,4.0588,0;10.1636,7.4138,0;10.6611,6.5463,0;6.6937,5.4238,0;7.1912,4.5563,0;9.2961,6.9163,0;9.7936,6.0488,0;7.5612,5.9213,0;8.0587,5.0538,0;8.4287,6.4188,0;8.9262,5.5513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5198035
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198035.sdf