CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190811 (2533070)

Formula C₂₂H₃₇ClN₄O₂

MW 425.01

InChIKey HQWSCWIBEIGMOB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 5.7442

PSA 67.35

MR 124.766

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.34436

PM7_Total_Energy_ev -4805.15657

PM7_Electronic_Energy_ev -38621.59149

PM7_Dipole_Debye 0.27987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 504.41

PM7_COSMO_Volue_cubic_ang 540.78

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.739520148216767

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

SMILES c1c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)N2CCOCC2

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1nc(Cl)cc(n1)N1CCOCC1

InChI 1/C22H37ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(28)26-22-24-19(23)18-20(25-22)27-14-16-29-17-15-27/h18H,2-17H2,1H3,(H,24,25,26,28)/f/h26H

InChI_3D 1S/C22H37ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(28)26-22-24-19(23)18-20(25-22)27-14-16-29-17-15-27/h18H,2-17H2,1H3,(H,24,25,26,28)

AuxInfo 1/1/N:10,12,14,16,18,20,22,21,19,17,15,13,11,6,7,8,9,1,3,2,5,4,29,24,23,26,25,27,28/E:(14,15)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s2d4;d3s4;s2s6s7;s4s5;d5;s8s9;s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;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;-2.6114,2.5028,0;.8674,-1.4976,0;-.4327,-.2506,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;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 CHEMBL5190811

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190811.sdf

Formula	C₂₂H₃₇ClN₄O₂
MW	425.01
InChIKey	HQWSCWIBEIGMOB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	5.7442
PSA	67.35
MR	124.766
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.34436
PM7_Total_Energy_ev	-4805.15657
PM7_Electronic_Energy_ev	-38621.59149
PM7_Dipole_Debye	0.27987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	504.41
PM7_COSMO_Volue_cubic_ang	540.78
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.739520148216767
OPENEYE_Name	~{N}-(4-chloro-6-morpholino-pyrimidin-2-yl)tetradecanamide
SMILES	c1c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)N2CCOCC2
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nc(Cl)cc(n1)N1CCOCC1
InChI	1/C22H37ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(28)26-22-24-19(23)18-20(25-22)27-14-16-29-17-15-27/h18H,2-17H2,1H3,(H,24,25,26,28)/f/h26H
InChI_3D	1S/C22H37ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(28)26-22-24-19(23)18-20(25-22)27-14-16-29-17-15-27/h18H,2-17H2,1H3,(H,24,25,26,28)
AuxInfo	1/1/N:10,12,14,16,18,20,22,21,19,17,15,13,11,6,7,8,9,1,3,2,5,4,29,24,23,26,25,27,28/E:(14,15)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s2d4;d3s4;s2s6s7;s4s5;d5;s8s9;s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;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;-2.6114,2.5028,0;.8674,-1.4976,0;-.4327,-.2506,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;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	CHEMBL5190811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190811.sdf