CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198067 (2540976)

Formula C₁₈H₃₁FN₄O

MW 338.47

InChIKey NAAGYSIXSICQHU-JBTVVEHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.4917

PSA 80.9

MR 98.3911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.95764

PM7_Total_Energy_ev -4136.65479

PM7_Electronic_Energy_ev -28701.97561

PM7_Dipole_Debye 1.23123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 428.58

PM7_COSMO_Volue_cubic_ang 453.12

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 9.244

PM7_Global_Hardness_ev 4.622

PM7_Global_Softness_ev 0.2163565556036348

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.1555

PM7_Electrophilicity_ev 2.982799762007789

OPENEYE_Name ~{N}-(4-amino-6-fluoro-pyrimidin-2-yl)tetradecanamide

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

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

InChI 1/C18H31FN4O/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,(H3,20,21,22,23,24)/f/h23H,20H2

InChI_3D 1S/C18H31FN4O/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,(H3,20,21,22,23,24)

AuxInfo 1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,1,3,2,5,4,24,21,20,19,22,23/F:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s2;s4s5;d5;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;s21;s22;/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;-.8675,1.5026,0;2.6023,1.5026,0;1.7406,3.0051,0;.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;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5198067

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198067.sdf

Formula	C₁₈H₃₁FN₄O
MW	338.47
InChIKey	NAAGYSIXSICQHU-JBTVVEHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.4917
PSA	80.9
MR	98.3911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.95764
PM7_Total_Energy_ev	-4136.65479
PM7_Electronic_Energy_ev	-28701.97561
PM7_Dipole_Debye	1.23123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	428.58
PM7_COSMO_Volue_cubic_ang	453.12
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	9.244
PM7_Global_Hardness_ev	4.622
PM7_Global_Softness_ev	0.2163565556036348
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.1555
PM7_Electrophilicity_ev	2.982799762007789
OPENEYE_Name	~{N}-(4-amino-6-fluoro-pyrimidin-2-yl)tetradecanamide
SMILES	c1c(nc(nc1F)NC(=O)CCCCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nc(N)cc(n1)F
InChI	1/C18H31FN4O/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,(H3,20,21,22,23,24)/f/h23H,20H2
InChI_3D	1S/C18H31FN4O/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,(H3,20,21,22,23,24)
AuxInfo	1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,1,3,2,5,4,24,21,20,19,22,23/F:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s2;s4s5;d5;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;s21;s22;/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;-.8675,1.5026,0;2.6023,1.5026,0;1.7406,3.0051,0;.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;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5198067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198067.sdf