CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199566 (2542544)

Formula C₁₈H₃₀ClN₃O

MW 339.91

InChIKey HZCGMILYNXSJJT-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

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 6.43

logP 5.8426

PSA 54.88

MR 99.0387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.7526

PM7_Total_Energy_ev -3737.9602

PM7_Electronic_Energy_ev -26389.893

PM7_Dipole_Debye 4.16829

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.096

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 426.58

PM7_COSMO_Volue_cubic_ang 449.59

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 10.096

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.5165

PM7_Electronigativity_ev 5.5165

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 3.322608609018452

OPENEYE_Name ~{N}-(4-chloropyrimidin-2-yl)tetradecanamide

SMILES c1cnc(nc1Cl)NC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1nccc(n1)Cl

InChI 1/C18H30ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)22-18-20-15-14-16(19)21-18/h14-15H,2-13H2,1H3,(H,20,21,22,23)/f/h22H

InChI_3D 1S/C18H30ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)22-18-20-15-14-16(19)21-18/h14-15H,2-13H2,1H3,(H,20,21,22,23)

AuxInfo 1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,1,2,3,5,4,23,19,20,21,22/F:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s4s5;d5;s3;s1;s2;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;.8674,-1.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;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 CHEMBL5199566

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199566.sdf

Formula	C₁₈H₃₀ClN₃O
MW	339.91
InChIKey	HZCGMILYNXSJJT-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
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	6.43
logP	5.8426
PSA	54.88
MR	99.0387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.7526
PM7_Total_Energy_ev	-3737.9602
PM7_Electronic_Energy_ev	-26389.893
PM7_Dipole_Debye	4.16829
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.096
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	426.58
PM7_COSMO_Volue_cubic_ang	449.59
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	10.096
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.5165
PM7_Electronigativity_ev	5.5165
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	3.322608609018452
OPENEYE_Name	~{N}-(4-chloropyrimidin-2-yl)tetradecanamide
SMILES	c1cnc(nc1Cl)NC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nccc(n1)Cl
InChI	1/C18H30ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)22-18-20-15-14-16(19)21-18/h14-15H,2-13H2,1H3,(H,20,21,22,23)/f/h22H
InChI_3D	1S/C18H30ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)22-18-20-15-14-16(19)21-18/h14-15H,2-13H2,1H3,(H,20,21,22,23)
AuxInfo	1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,1,2,3,5,4,23,19,20,21,22/F:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s2d4;d3s4;s4s5;d5;s3;s1;s2;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;.8674,-1.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;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	CHEMBL5199566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199566.sdf