CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198500 (2541422)

Formula C₁₉H₂₀N₆O₃

MW 380.41

InChIKey AJWFZWUKPLWQBJ-LUEPHQCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.663

PSA 121.89

MR 104.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.56359

PM7_Total_Energy_ev -4606.08597

PM7_Electronic_Energy_ev -35060.8363

PM7_Dipole_Debye 5.02903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 403.58

PM7_COSMO_Volue_cubic_ang 439.23

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.95047586486824

OPENEYE_Name 4-[[6-[2-(isopropylamino)-6-oxo-1~{H}-pyrimidin-5-yl]-3-pyridyl]oxy]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ncc1Oc2ccnc(c2)C(=O)NC)c3cnc([nH]c3=O)NC(C)C

Canonical_SMILES CNC(=O)c1nccc(c1)Oc1ccc(nc1)c1cnc([nH]c1=O)NC(C)C

InChI 1/C19H20N6O3/c1-11(2)24-19-23-10-14(17(26)25-19)15-5-4-13(9-22-15)28-12-6-7-21-16(8-12)18(27)20-3/h4-11H,1-3H3,(H,20,27)(H2,23,24,25,26)/f/h20,24-25H

InChI_3D 1S/C19H20N6O3/c1-11(2)24-19-23-10-14(17(26)25-19)15-5-4-13(9-22-15)28-12-6-7-21-16(8-12)18(27)20-3/h4-11H,1-3H3,(H,20,27)(H2,23,24,25,26)

AuxInfo 1/1/N:16,17,18,1,2,3,5,4,6,11,19,8,7,12,9,10,13,15,14,25,21,20,22,24,23,26,27,28/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d6;s3d4;s2;s4;;s9d11;s12;;s10;;;;s16s17;s6d9;s5d10;s11d14;s13s14;s14s19;s15s18;d13;d15;s7s8;s1;s2;s3;s4;s5;s6;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:;-.8675,.4975,0;4.1124,-.3847,0;3.2471,1.1191,0;4.9836,.1166,0;.8675,1.5027,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;4.1183,1.6204,0;-1.7393,3.0001,0;-1.735,2.0001,0;-2.6047,1.4962,0;-3.4744,2.9972,0;4.1168,2.6204,0;-6.0731,2.5007,0;-5.7053,3.8662,0;4.9806,4.1217,0;-5.2065,2.9995,0;0,2.0104,0;4.991,1.1217,0;-2.6048,3.5012,0;-3.4786,1.9923,0;-4.3398,3.4984,0;4.9821,3.1217,0;-2.6002,.4962,0;3.2501,3.1191,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;4.1109,-.8847,0;2.8141,1.3691,0;5.4156,-.1353,0;1.3012,1.7514,0;-1.3067,3.2508,0;-5.8237,2.0673,0;-6.3226,2.934,0;-6.5065,2.2513,0;-6.1387,3.6168,0;-5.272,4.1157,0;-5.9547,4.2996,0;5.4806,4.1225,0;4.4806,4.121,0;4.9799,4.6217,0;-4.957,2.5662,0;-3.9113,1.7416,0;-4.3391,3.9984,0;5.4155,2.8724,0;

Duplicates CHEMBL5198500

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198500.sdf

Formula	C₁₉H₂₀N₆O₃
MW	380.41
InChIKey	AJWFZWUKPLWQBJ-LUEPHQCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.663
PSA	121.89
MR	104.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.56359
PM7_Total_Energy_ev	-4606.08597
PM7_Electronic_Energy_ev	-35060.8363
PM7_Dipole_Debye	5.02903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	403.58
PM7_COSMO_Volue_cubic_ang	439.23
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.95047586486824
OPENEYE_Name	4-[[6-[2-(isopropylamino)-6-oxo-1~{H}-pyrimidin-5-yl]-3-pyridyl]oxy]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1Oc2ccnc(c2)C(=O)NC)c3cnc([nH]c3=O)NC(C)C
Canonical_SMILES	CNC(=O)c1nccc(c1)Oc1ccc(nc1)c1cnc([nH]c1=O)NC(C)C
InChI	1/C19H20N6O3/c1-11(2)24-19-23-10-14(17(26)25-19)15-5-4-13(9-22-15)28-12-6-7-21-16(8-12)18(27)20-3/h4-11H,1-3H3,(H,20,27)(H2,23,24,25,26)/f/h20,24-25H
InChI_3D	1S/C19H20N6O3/c1-11(2)24-19-23-10-14(17(26)25-19)15-5-4-13(9-22-15)28-12-6-7-21-16(8-12)18(27)20-3/h4-11H,1-3H3,(H,20,27)(H2,23,24,25,26)
AuxInfo	1/1/N:16,17,18,1,2,3,5,4,6,11,19,8,7,12,9,10,13,15,14,25,21,20,22,24,23,26,27,28/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d6;s3d4;s2;s4;;s9d11;s12;;s10;;;;s16s17;s6d9;s5d10;s11d14;s13s14;s14s19;s15s18;d13;d15;s7s8;s1;s2;s3;s4;s5;s6;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:;-.8675,.4975,0;4.1124,-.3847,0;3.2471,1.1191,0;4.9836,.1166,0;.8675,1.5027,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;4.1183,1.6204,0;-1.7393,3.0001,0;-1.735,2.0001,0;-2.6047,1.4962,0;-3.4744,2.9972,0;4.1168,2.6204,0;-6.0731,2.5007,0;-5.7053,3.8662,0;4.9806,4.1217,0;-5.2065,2.9995,0;0,2.0104,0;4.991,1.1217,0;-2.6048,3.5012,0;-3.4786,1.9923,0;-4.3398,3.4984,0;4.9821,3.1217,0;-2.6002,.4962,0;3.2501,3.1191,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;4.1109,-.8847,0;2.8141,1.3691,0;5.4156,-.1353,0;1.3012,1.7514,0;-1.3067,3.2508,0;-5.8237,2.0673,0;-6.3226,2.934,0;-6.5065,2.2513,0;-6.1387,3.6168,0;-5.272,4.1157,0;-5.9547,4.2996,0;5.4806,4.1225,0;4.4806,4.121,0;4.9799,4.6217,0;-4.957,2.5662,0;-3.9113,1.7416,0;-4.3391,3.9984,0;5.4155,2.8724,0;
Duplicates	CHEMBL5198500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198500.sdf