CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185209_t1 (2526973)

Formula C₂₅H₂₀N₈O₃

MW 480.49

InChIKey OOASNZKAMZNRNB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 4.9055

PSA 150.89

MR 132.359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.97159

PM7_Total_Energy_ev -5711.9203

PM7_Electronic_Energy_ev -47245.5008

PM7_Dipole_Debye 3.0088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -2.096

PM7_COSMO_Area_square_ang 491.12

PM7_COSMO_Volue_cubic_ang 539.74

PM7_Electron_Affinity_ev 2.096

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 6.744

PM7_Global_Hardness_ev 3.372

PM7_Global_Softness_ev 0.29655990510083036

PM7_Chemical_Potential_ev -5.468

PM7_Electronigativity_ev 5.468

PM7_Back_Donation_Energy_ev -0.843

PM7_Electrophilicity_ev 4.433425860023725

OPENEYE_Name 4-[[(~{E})-[8-[3-(4-pyridylmethoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]azo]methyl]benzene-1,2-diol

SMILES c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)N=NCc5ccc(c(c5)O)O)ncn3

Canonical_SMILES Oc1ccc(cc1O)C/N=N/c1ncnc2c1ncnc2Nc1cccc(c1)OCc1ccncc1

InChI 1/C25H20N8O3/c34-20-5-4-17(10-21(20)35)12-31-33-25-23-22(27-15-30-25)24(29-14-28-23)32-18-2-1-3-19(11-18)36-13-16-6-8-26-9-7-16/h1-11,14-15,34-35H,12-13H2,(H,28,29,32)/f/h32H

InChI_3D 1S/C25H20N8O3/c34-20-5-4-17(10-21(20)35)12-31-33-25-23-22(27-15-30-25)24(29-14-28-23)32-18-2-1-3-19(11-18)36-13-16-6-8-26-9-7-16/h1-11,14-15,34-35H,12-13H2,(H,28,29,32)/b33-31+

AuxInfo 1/1/N:1,3,4,2,5,6,7,10,11,8,9,24,25,12,13,15,14,18,19,20,21,16,17,22,23,26,28,27,29,30,31,32,33,34,35,36/E:(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;s7;;;s2d8;s6d7;;d16;s3d9;d4s9;s5;s8d20;s16;s17;s14;s15;s10d11;d12s17;d13s16;s12d22;s13d23;s24;s18s22;s23w31;s20;s21;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s32;s34;s35;/rC:-.8644,-3.5011,0;.8592,5.509,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;.8521,6.509,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;2.5943,5.5163,0;-.8697,-1.4959,0;-5.206,-4.0008,0;-6.0752,-2.4993,0;0,1.0057,0;3.4748,.0022,0;1.7258,5.0101,0;-4.3401,-2.4972,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;1.7206,7.0152,0;2.5961,6.5214,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-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;1.7135,8.0152,0;3.46,7.025,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4272,5.2572,0;.4329,-3.2471,0;-2.1675,-3.2512,0;.4177,6.7566,0;-3.9024,-3.7461,0;-5.2051,-1.4957,0;3.0276,5.2668,0;-.8688,-.9959,0;-5.204,-4.5008,0;-6.5078,-2.2485,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;1.2787,8.2621,0;3.458,7.525,0;

Duplicates CHEMBL5185209_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t1.sdf

Formula	C₂₅H₂₀N₈O₃
MW	480.49
InChIKey	OOASNZKAMZNRNB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	4.9055
PSA	150.89
MR	132.359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.97159
PM7_Total_Energy_ev	-5711.9203
PM7_Electronic_Energy_ev	-47245.5008
PM7_Dipole_Debye	3.0088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-2.096
PM7_COSMO_Area_square_ang	491.12
PM7_COSMO_Volue_cubic_ang	539.74
PM7_Electron_Affinity_ev	2.096
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	6.744
PM7_Global_Hardness_ev	3.372
PM7_Global_Softness_ev	0.29655990510083036
PM7_Chemical_Potential_ev	-5.468
PM7_Electronigativity_ev	5.468
PM7_Back_Donation_Energy_ev	-0.843
PM7_Electrophilicity_ev	4.433425860023725
OPENEYE_Name	4-[[(~{E})-[8-[3-(4-pyridylmethoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]azo]methyl]benzene-1,2-diol
SMILES	c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)N=NCc5ccc(c(c5)O)O)ncn3
Canonical_SMILES	Oc1ccc(cc1O)C/N=N/c1ncnc2c1ncnc2Nc1cccc(c1)OCc1ccncc1
InChI	1/C25H20N8O3/c34-20-5-4-17(10-21(20)35)12-31-33-25-23-22(27-15-30-25)24(29-14-28-23)32-18-2-1-3-19(11-18)36-13-16-6-8-26-9-7-16/h1-11,14-15,34-35H,12-13H2,(H,28,29,32)/f/h32H
InChI_3D	1S/C25H20N8O3/c34-20-5-4-17(10-21(20)35)12-31-33-25-23-22(27-15-30-25)24(29-14-28-23)32-18-2-1-3-19(11-18)36-13-16-6-8-26-9-7-16/h1-11,14-15,34-35H,12-13H2,(H,28,29,32)/b33-31+
AuxInfo	1/1/N:1,3,4,2,5,6,7,10,11,8,9,24,25,12,13,15,14,18,19,20,21,16,17,22,23,26,28,27,29,30,31,32,33,34,35,36/E:(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;s7;;;s2d8;s6d7;;d16;s3d9;d4s9;s5;s8d20;s16;s17;s14;s15;s10d11;d12s17;d13s16;s12d22;s13d23;s24;s18s22;s23w31;s20;s21;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s32;s34;s35;/rC:-.8644,-3.5011,0;.8592,5.509,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;.8521,6.509,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;2.5943,5.5163,0;-.8697,-1.4959,0;-5.206,-4.0008,0;-6.0752,-2.4993,0;0,1.0057,0;3.4748,.0022,0;1.7258,5.0101,0;-4.3401,-2.4972,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;1.7206,7.0152,0;2.5961,6.5214,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-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;1.7135,8.0152,0;3.46,7.025,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4272,5.2572,0;.4329,-3.2471,0;-2.1675,-3.2512,0;.4177,6.7566,0;-3.9024,-3.7461,0;-5.2051,-1.4957,0;3.0276,5.2668,0;-.8688,-.9959,0;-5.204,-4.5008,0;-6.5078,-2.2485,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;1.2787,8.2621,0;3.458,7.525,0;
Duplicates	CHEMBL5185209_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t1.sdf