CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197669 (2540560)

Formula C₁₈H₁₆N₈O

MW 360.38

InChIKey UOHUOLJHAFNGMO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 3.2693

PSA 123.76

MR 100.652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.14475

PM7_Total_Energy_ev -4209.16956

PM7_Electronic_Energy_ev -31805.79563

PM7_Dipole_Debye 4.05237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.721

PM7_COSMO_Area_square_ang 373.27

PM7_COSMO_Volue_cubic_ang 402.77

PM7_Electron_Affinity_ev 1.721

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 3.879764442518775

OPENEYE_Name 4-hydrazino-~{N}-[3-(4-pyridylmethoxy)phenyl]pyrimido[5,4-d]pyrimidin-8-amine

SMILES c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)NN)ncn3

Canonical_SMILES NNc1ncnc2c1ncnc2Nc1cccc(c1)OCc1ccncc1

InChI 1/C18H16N8O/c19-26-18-16-15(21-11-24-18)17(23-10-22-16)25-13-2-1-3-14(8-13)27-9-12-4-6-20-7-5-12/h1-8,10-11H,9,19H2,(H,21,24,26)(H,22,23,25)/f/h25-26H

InChI_3D 1S/C18H16N8O/c19-26-18-16-15(21-11-24-18)17(23-10-22-16)25-13-2-1-3-14(8-13)27-9-12-4-6-20-7-5-12/h1-8,10-11H,9,19H2,(H,21,24,26)(H,22,23,25)

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,18,9,10,11,14,15,12,13,16,17,24,19,21,20,22,23,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;;;s4d5;;d12;s2d6;d3s6;s12;s13;s11;s7d8;d9s13;d10s12;s9d16;s10d17;;s14s16;s17s24;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s24;s24;s25;s26;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;-.8697,-1.4959,0;-5.206,-4.0008,0;-6.0752,-2.4993,0;0,1.0057,0;3.4748,.0022,0;-4.3401,-2.4972,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;.8679,-.4978,0;2.6012,1.5124,0;-3.4746,-1.9963,0;-6.08,-3.5044,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7312,3.0101,0;.8676,-1.4978,0;2.5985,2.5124,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4329,-3.2471,0;-2.1675,-3.2512,0;-3.9024,-3.7461,0;-5.2051,-1.4957,0;-.8688,-.9959,0;-5.204,-4.5008,0;-6.5078,-2.2485,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.2988,2.7589,0;1.7298,3.5101,0;1.3005,-1.7479,0;3.0309,2.7636,0;

Duplicates CHEMBL5197669

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197669.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197669.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197669.sdf

Formula	C₁₈H₁₆N₈O
MW	360.38
InChIKey	UOHUOLJHAFNGMO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	3.2693
PSA	123.76
MR	100.652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.14475
PM7_Total_Energy_ev	-4209.16956
PM7_Electronic_Energy_ev	-31805.79563
PM7_Dipole_Debye	4.05237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.721
PM7_COSMO_Area_square_ang	373.27
PM7_COSMO_Volue_cubic_ang	402.77
PM7_Electron_Affinity_ev	1.721
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	3.879764442518775
OPENEYE_Name	4-hydrazino-~{N}-[3-(4-pyridylmethoxy)phenyl]pyrimido[5,4-d]pyrimidin-8-amine
SMILES	c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)NN)ncn3
Canonical_SMILES	NNc1ncnc2c1ncnc2Nc1cccc(c1)OCc1ccncc1
InChI	1/C18H16N8O/c19-26-18-16-15(21-11-24-18)17(23-10-22-16)25-13-2-1-3-14(8-13)27-9-12-4-6-20-7-5-12/h1-8,10-11H,9,19H2,(H,21,24,26)(H,22,23,25)/f/h25-26H
InChI_3D	1S/C18H16N8O/c19-26-18-16-15(21-11-24-18)17(23-10-22-16)25-13-2-1-3-14(8-13)27-9-12-4-6-20-7-5-12/h1-8,10-11H,9,19H2,(H,21,24,26)(H,22,23,25)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,18,9,10,11,14,15,12,13,16,17,24,19,21,20,22,23,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;;;s4d5;;d12;s2d6;d3s6;s12;s13;s11;s7d8;d9s13;d10s12;s9d16;s10d17;;s14s16;s17s24;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s24;s24;s25;s26;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;-.8697,-1.4959,0;-5.206,-4.0008,0;-6.0752,-2.4993,0;0,1.0057,0;3.4748,.0022,0;-4.3401,-2.4972,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;.8679,-.4978,0;2.6012,1.5124,0;-3.4746,-1.9963,0;-6.08,-3.5044,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7312,3.0101,0;.8676,-1.4978,0;2.5985,2.5124,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4329,-3.2471,0;-2.1675,-3.2512,0;-3.9024,-3.7461,0;-5.2051,-1.4957,0;-.8688,-.9959,0;-5.204,-4.5008,0;-6.5078,-2.2485,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.2988,2.7589,0;1.7298,3.5101,0;1.3005,-1.7479,0;3.0309,2.7636,0;
Duplicates	CHEMBL5197669
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197669.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197669.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197669.sdf