CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112263 (13426)

Formula C₁₈H₁₈N₄O₃

MW 338.37

InChIKey QJCXQYYKOKAXEK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.381

PSA 78.39

MR 94.2827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.92477

PM7_Total_Energy_ev -4082.2614

PM7_Electronic_Energy_ev -31002.95699

PM7_Dipole_Debye 1.17586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 350.27

PM7_COSMO_Volue_cubic_ang 398.21

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.215076957113683

OPENEYE_Name 4-(3-pyridyl)-~{N}-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(Nc2nccc(n2)c2cccnc2)cc(c1OC)OC

InChI 1/C18H18N4O3/c1-23-15-9-13(10-16(24-2)17(15)25-3)21-18-20-8-6-14(22-18)12-5-4-7-19-11-12/h4-11H,1-3H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C18H18N4O3/c1-23-15-9-13(10-16(24-2)17(15)25-3)21-18-20-8-6-14(22-18)12-5-4-7-19-11-12/h4-11H,1-3H3,(H,20,21,22)

AuxInfo 1/1/N:16,17,18,1,2,3,6,7,4,5,8,9,10,14,11,12,13,15,19,20,22,21,23,24,25/E:(1,2)(9,10)(15,16)(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;;s2d8;d4s5;s4;d5;d11s12;s3s9;;;;;d6s8;s7d15;d14s15;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-.8675,.4975,0;;2.5982,.4974,0;1.7243,-4.0038,0;.8634,-2.4975,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;1.7258,-3.0038,0;.8516,-4.5026,0;-.0093,-2.9963,0;-.0196,-4.0014,0;1.7328,-.0038,0;2.5983,-1.5076,0;1.7156,-6.0038,0;-1.7413,-2.9837,0;-.8922,-5.4976,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;2.594,-2.5075,0;.8502,-5.5026,0;-.8717,-2.49,0;-.8878,-4.4976,0;-1.3001,.2469,0;0,-.5,0;2.5982,.9974,0;2.1566,-4.2551,0;.8663,-1.9975,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;1.465,-6.4365,0;1.9662,-5.5712,0;2.1482,-6.2544,0;-1.4945,-3.4185,0;-1.9882,-2.5489,0;-2.1762,-3.2305,0;-.3922,-5.4998,0;-1.3922,-5.4955,0;-.8943,-5.9976,0;3.0259,-2.7594,0;

Duplicates CHEMBL112263

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112263.sdf

Formula	C₁₈H₁₈N₄O₃
MW	338.37
InChIKey	QJCXQYYKOKAXEK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.381
PSA	78.39
MR	94.2827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.92477
PM7_Total_Energy_ev	-4082.2614
PM7_Electronic_Energy_ev	-31002.95699
PM7_Dipole_Debye	1.17586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	350.27
PM7_COSMO_Volue_cubic_ang	398.21
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.215076957113683
OPENEYE_Name	4-(3-pyridyl)-~{N}-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(Nc2nccc(n2)c2cccnc2)cc(c1OC)OC
InChI	1/C18H18N4O3/c1-23-15-9-13(10-16(24-2)17(15)25-3)21-18-20-8-6-14(22-18)12-5-4-7-19-11-12/h4-11H,1-3H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C18H18N4O3/c1-23-15-9-13(10-16(24-2)17(15)25-3)21-18-20-8-6-14(22-18)12-5-4-7-19-11-12/h4-11H,1-3H3,(H,20,21,22)
AuxInfo	1/1/N:16,17,18,1,2,3,6,7,4,5,8,9,10,14,11,12,13,15,19,20,22,21,23,24,25/E:(1,2)(9,10)(15,16)(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;;s2d8;d4s5;s4;d5;d11s12;s3s9;;;;;d6s8;s7d15;d14s15;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-.8675,.4975,0;;2.5982,.4974,0;1.7243,-4.0038,0;.8634,-2.4975,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;1.7258,-3.0038,0;.8516,-4.5026,0;-.0093,-2.9963,0;-.0196,-4.0014,0;1.7328,-.0038,0;2.5983,-1.5076,0;1.7156,-6.0038,0;-1.7413,-2.9837,0;-.8922,-5.4976,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;2.594,-2.5075,0;.8502,-5.5026,0;-.8717,-2.49,0;-.8878,-4.4976,0;-1.3001,.2469,0;0,-.5,0;2.5982,.9974,0;2.1566,-4.2551,0;.8663,-1.9975,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;1.465,-6.4365,0;1.9662,-5.5712,0;2.1482,-6.2544,0;-1.4945,-3.4185,0;-1.9882,-2.5489,0;-2.1762,-3.2305,0;-.3922,-5.4998,0;-1.3922,-5.4955,0;-.8943,-5.9976,0;3.0259,-2.7594,0;
Duplicates	CHEMBL112263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112263.sdf