CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38604 (12409)

Formula C₂₀H₂₈ClN₃O₂

MW 377.91

InChIKey ITKAIUGKVKDENI-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.4521

PSA 56.27

MR 107.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.58933

PM7_Total_Energy_ev -4250.8154

PM7_Electronic_Energy_ev -33815.41061

PM7_Dipole_Debye 3.55382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 420.84

PM7_COSMO_Volue_cubic_ang 467.99

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.549468003674219

OPENEYE_Name 5-chloro-~{N}-[2-[4-(2-ethoxyethyl)-2,3-dimethyl-phenoxy]ethyl]-6-ethyl-pyrimidin-4-amine

SMILES c1cc(c(c(c1CCOCC)C)C)OCCNc2c(c(ncn2)CC)Cl

Canonical_SMILES CCOCCc1ccc(c(c1C)C)OCCNc1ncnc(c1Cl)CC

InChI 1/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)

AuxInfo 1/1/N:13,14,11,12,16,18,1,2,15,17,19,20,3,5,6,4,9,7,8,10,26,23,21,22,25,24/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s5;s2d6;;d8;s8;s5;s6;;;s4;s9s13;;s14;s15;s17;d3s9;s3d10;s10s17;s7s20;s18s19;s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-3.4732,-.9899,0;-2.6026,-1.4925,0;1.7348,1.0051,0;-4.3378,-1.4924,0;-4.3407,-2.4924,0;-3.4701,-2.995,0;-2.5967,-2.4976,0;;0,1.0051,0;.8674,-.4976,0;-5.2074,-2.9912,0;-3.4731,-3.995,0;-1.7349,2.0001,0;-8.6679,1.0076,0;-5.2038,-.9924,0;-.8675,1.5026,0;.0014,-1.9976,0;-7.8019,.5076,0;-6.0698,-.4924,0;-.8647,-2.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-2.9976,0;-6.9358,.0076,0;-.8653,-.5012,0;-3.4739,-.4899,0;-2.1704,-1.2412,0;2.1685,1.2538,0;-5.4568,-2.5578,0;-4.958,-3.4245,0;-5.6408,-3.2405,0;-2.9731,-3.9965,0;-3.9731,-3.9935,0;-3.4746,-4.495,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-8.9179,.5746,0;-8.4179,1.4406,0;-9.1009,1.2576,0;-5.4538,-1.4254,0;-4.9538,-.5594,0;-.6187,1.9363,0;-1.1162,1.0689,0;.2514,-2.4306,0;-.2486,-1.5646,0;-7.5519,.9406,0;-8.0519,.0746,0;-6.3198,-.9254,0;-5.8198,-.0594,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;1.3004,-1.7476,0;

Duplicates ChEBI38604

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38604.sdf

Formula	C₂₀H₂₈ClN₃O₂
MW	377.91
InChIKey	ITKAIUGKVKDENI-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.4521
PSA	56.27
MR	107.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.58933
PM7_Total_Energy_ev	-4250.8154
PM7_Electronic_Energy_ev	-33815.41061
PM7_Dipole_Debye	3.55382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	420.84
PM7_COSMO_Volue_cubic_ang	467.99
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.549468003674219
OPENEYE_Name	5-chloro-~{N}-[2-[4-(2-ethoxyethyl)-2,3-dimethyl-phenoxy]ethyl]-6-ethyl-pyrimidin-4-amine
SMILES	c1cc(c(c(c1CCOCC)C)C)OCCNc2c(c(ncn2)CC)Cl
Canonical_SMILES	CCOCCc1ccc(c(c1C)C)OCCNc1ncnc(c1Cl)CC
InChI	1/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
AuxInfo	1/1/N:13,14,11,12,16,18,1,2,15,17,19,20,3,5,6,4,9,7,8,10,26,23,21,22,25,24/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s5;s2d6;;d8;s8;s5;s6;;;s4;s9s13;;s14;s15;s17;d3s9;s3d10;s10s17;s7s20;s18s19;s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-3.4732,-.9899,0;-2.6026,-1.4925,0;1.7348,1.0051,0;-4.3378,-1.4924,0;-4.3407,-2.4924,0;-3.4701,-2.995,0;-2.5967,-2.4976,0;;0,1.0051,0;.8674,-.4976,0;-5.2074,-2.9912,0;-3.4731,-3.995,0;-1.7349,2.0001,0;-8.6679,1.0076,0;-5.2038,-.9924,0;-.8675,1.5026,0;.0014,-1.9976,0;-7.8019,.5076,0;-6.0698,-.4924,0;-.8647,-2.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-2.9976,0;-6.9358,.0076,0;-.8653,-.5012,0;-3.4739,-.4899,0;-2.1704,-1.2412,0;2.1685,1.2538,0;-5.4568,-2.5578,0;-4.958,-3.4245,0;-5.6408,-3.2405,0;-2.9731,-3.9965,0;-3.9731,-3.9935,0;-3.4746,-4.495,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-8.9179,.5746,0;-8.4179,1.4406,0;-9.1009,1.2576,0;-5.4538,-1.4254,0;-4.9538,-.5594,0;-.6187,1.9363,0;-1.1162,1.0689,0;.2514,-2.4306,0;-.2486,-1.5646,0;-7.5519,.9406,0;-8.0519,.0746,0;-6.3198,-.9254,0;-5.8198,-.0594,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;1.3004,-1.7476,0;
Duplicates	ChEBI38604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38604.sdf