CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192673 (2535088)

Formula C₁₈H₂₈Cl₃N₃O

MW 408.8

InChIKey CVFVRFNTTJAYSH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

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 8.04

logP 7.1494

PSA 54.88

MR 109.059

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.31352

PM7_Total_Energy_ev -4244.57478

PM7_Electronic_Energy_ev -30138.24185

PM7_Dipole_Debye 3.68376

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 461.27

PM7_COSMO_Volue_cubic_ang 495.51

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -5.79

PM7_Electronigativity_ev 5.79

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 3.844506880733945

OPENEYE_Name ~{N}-(4,5,6-trichloropyrimidin-2-yl)tetradecanamide

SMILES c1(c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)Cl)Cl

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1nc(Cl)c(c(n1)Cl)Cl

InChI 1/C18H28Cl3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(25)22-18-23-16(20)15(19)17(21)24-18/h2-13H2,1H3,(H,22,23,24,25)/f/h22H

InChI_3D 1S/C18H28Cl3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(25)22-18-23-16(20)15(19)17(21)24-18/h2-13H2,1H3,(H,22,23,24,25)

AuxInfo 1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,5,1,2,3,4,23,24,25,21,19,20,22/E:(16,17)(20,21)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s4s5;d5;s1;s2;s3;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;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;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 CHEMBL5192673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192673.sdf

Formula	C₁₈H₂₈Cl₃N₃O
MW	408.8
InChIKey	CVFVRFNTTJAYSH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
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	8.04
logP	7.1494
PSA	54.88
MR	109.059
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.31352
PM7_Total_Energy_ev	-4244.57478
PM7_Electronic_Energy_ev	-30138.24185
PM7_Dipole_Debye	3.68376
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	461.27
PM7_COSMO_Volue_cubic_ang	495.51
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-5.79
PM7_Electronigativity_ev	5.79
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	3.844506880733945
OPENEYE_Name	~{N}-(4,5,6-trichloropyrimidin-2-yl)tetradecanamide
SMILES	c1(c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)Cl)Cl
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nc(Cl)c(c(n1)Cl)Cl
InChI	1/C18H28Cl3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(25)22-18-23-16(20)15(19)17(21)24-18/h2-13H2,1H3,(H,22,23,24,25)/f/h22H
InChI_3D	1S/C18H28Cl3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(25)22-18-23-16(20)15(19)17(21)24-18/h2-13H2,1H3,(H,22,23,24,25)
AuxInfo	1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,5,1,2,3,4,23,24,25,21,19,20,22/E:(16,17)(20,21)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s4s5;d5;s1;s2;s3;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;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;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	CHEMBL5192673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192673.sdf