CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193626 (2536135)

Formula C₁₉H₃₂ClN₃O

MW 353.93

InChIKey OMUGTCDWYXDLAZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

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 6.66

logP 6.151

PSA 54.88

MR 104.005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.92946

PM7_Total_Energy_ev -3888.17656

PM7_Electronic_Energy_ev -28246.63252

PM7_Dipole_Debye 4.96994

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.981

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 445.67

PM7_COSMO_Volue_cubic_ang 469.57

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.981

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -5.3885

PM7_Electronigativity_ev 5.3885

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 3.161233777898748

OPENEYE_Name ~{N}-(4-chloro-6-methyl-pyrimidin-2-yl)tetradecanamide

SMILES c1c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1nc(C)cc(n1)Cl

InChI 1/C19H32ClN3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(24)23-19-21-16(2)15-17(20)22-19/h15H,3-14H2,1-2H3,(H,21,22,23,24)/f/h23H

InChI_3D 1S/C19H32ClN3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(24)23-19-21-16(2)15-17(20)22-19/h15H,3-14H2,1-2H3,(H,21,22,23,24)

AuxInfo 1/1/N:7,6,9,11,13,15,17,19,18,16,14,12,10,8,1,2,3,5,4,24,20,21,22,23/F:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2d4;d3s4;s4s5;d5;s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-.8675,1.5026,0;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;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;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 CHEMBL5193626

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193626.sdf

Formula	C₁₉H₃₂ClN₃O
MW	353.93
InChIKey	OMUGTCDWYXDLAZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
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	6.66
logP	6.151
PSA	54.88
MR	104.005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.92946
PM7_Total_Energy_ev	-3888.17656
PM7_Electronic_Energy_ev	-28246.63252
PM7_Dipole_Debye	4.96994
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.981
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	445.67
PM7_COSMO_Volue_cubic_ang	469.57
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.981
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-5.3885
PM7_Electronigativity_ev	5.3885
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	3.161233777898748
OPENEYE_Name	~{N}-(4-chloro-6-methyl-pyrimidin-2-yl)tetradecanamide
SMILES	c1c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nc(C)cc(n1)Cl
InChI	1/C19H32ClN3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(24)23-19-21-16(2)15-17(20)22-19/h15H,3-14H2,1-2H3,(H,21,22,23,24)/f/h23H
InChI_3D	1S/C19H32ClN3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(24)23-19-21-16(2)15-17(20)22-19/h15H,3-14H2,1-2H3,(H,21,22,23,24)
AuxInfo	1/1/N:7,6,9,11,13,15,17,19,18,16,14,12,10,8,1,2,3,5,4,24,20,21,22,23/F:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2d4;d3s4;s4s5;d5;s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-.8675,1.5026,0;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;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;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	CHEMBL5193626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193626.sdf