CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194293 (2536896)

Formula C₁₉H₂₀N₆O₂

MW 364.41

InChIKey PKWKAAOLAUCGEA-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.0316

PSA 115.05

MR 101.6

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.22517

PM7_Total_Energy_ev -4309.42102

PM7_Electronic_Energy_ev -32517.53382

PM7_Dipole_Debye 6.29592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 400

PM7_COSMO_Volue_cubic_ang 429.51

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.22091884630325

OPENEYE_Name 4-[6-(2-methoxyethylamino)-3-pyridyl]-6-phenyl-pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)NCCOC

Canonical_SMILES COCCNc1ccc(cn1)c1nc(nc(c1)c1ccccc1)C(=O)NN

InChI 1/C19H20N6O2/c1-27-10-9-21-17-8-7-14(12-22-17)16-11-15(13-5-3-2-4-6-13)23-18(24-16)19(26)25-20/h2-8,11-12H,9-10,20H2,1H3,(H,21,22)(H,25,26)/f/h21,25H

InChI_3D 1S/C19H20N6O2/c1-27-10-9-21-17-8-7-14(12-22-17)16-11-15(13-5-3-2-4-6-13)23-18(24-16)19(26)25-20/h2-8,11-12H,9-10,20H2,1H3,(H,21,22)(H,25,26)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,18,19,8,9,10,11,12,13,14,15,16,23,24,20,21,22,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d9;d8s10;s8s11;s7;;s15;;;s18;s9d14;s12d15;d13s15;;s14s18;s16s23;d16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s23;s23;s24;s25;/rC:2.5852,-4.5179,0;3.4549,-4.0242,0;1.7199,-4.0167,0;3.4592,-3.019,0;1.7243,-3.0115,0;;-.8675,.4975,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;-5.1932,-.0101,0;-2.5995,1.4976,0;-3.4641,.995,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;-1.735,2.0001,0;5.1999,-.0039,0;4.3317,1.4948,0;-4.3286,.4925,0;2.5831,-5.0179,0;3.8864,-4.2767,0;1.2862,-4.2654,0;3.8941,-2.7722,0;1.2916,-2.7609,0;0,-.5,0;-1.3001,.2469,0;1.2949,-1.2525,0;1.3012,1.7514,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.6255,-.2613,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;6.4986,.2479,0;6.0645,.9973,0;-1.7365,2.5001,0;5.2006,-.5039,0;

Duplicates CHEMBL5194293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194293.sdf

Formula	C₁₉H₂₀N₆O₂
MW	364.41
InChIKey	PKWKAAOLAUCGEA-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.0316
PSA	115.05
MR	101.6
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.22517
PM7_Total_Energy_ev	-4309.42102
PM7_Electronic_Energy_ev	-32517.53382
PM7_Dipole_Debye	6.29592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	400
PM7_COSMO_Volue_cubic_ang	429.51
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.22091884630325
OPENEYE_Name	4-[6-(2-methoxyethylamino)-3-pyridyl]-6-phenyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)NCCOC
Canonical_SMILES	COCCNc1ccc(cn1)c1nc(nc(c1)c1ccccc1)C(=O)NN
InChI	1/C19H20N6O2/c1-27-10-9-21-17-8-7-14(12-22-17)16-11-15(13-5-3-2-4-6-13)23-18(24-16)19(26)25-20/h2-8,11-12H,9-10,20H2,1H3,(H,21,22)(H,25,26)/f/h21,25H
InChI_3D	1S/C19H20N6O2/c1-27-10-9-21-17-8-7-14(12-22-17)16-11-15(13-5-3-2-4-6-13)23-18(24-16)19(26)25-20/h2-8,11-12H,9-10,20H2,1H3,(H,21,22)(H,25,26)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,18,19,8,9,10,11,12,13,14,15,16,23,24,20,21,22,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d9;d8s10;s8s11;s7;;s15;;;s18;s9d14;s12d15;d13s15;;s14s18;s16s23;d16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s23;s23;s24;s25;/rC:2.5852,-4.5179,0;3.4549,-4.0242,0;1.7199,-4.0167,0;3.4592,-3.019,0;1.7243,-3.0115,0;;-.8675,.4975,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;-5.1932,-.0101,0;-2.5995,1.4976,0;-3.4641,.995,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;-1.735,2.0001,0;5.1999,-.0039,0;4.3317,1.4948,0;-4.3286,.4925,0;2.5831,-5.0179,0;3.8864,-4.2767,0;1.2862,-4.2654,0;3.8941,-2.7722,0;1.2916,-2.7609,0;0,-.5,0;-1.3001,.2469,0;1.2949,-1.2525,0;1.3012,1.7514,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.6255,-.2613,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;6.4986,.2479,0;6.0645,.9973,0;-1.7365,2.5001,0;5.2006,-.5039,0;
Duplicates	CHEMBL5194293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194293.sdf