CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185209_t0 (2526972)

Formula C₂₅H₂₀N₈O₃

MW 480.49

InChIKey GABURXFYCIGCSQ-MJHPXVFFNA-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 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.93

logP 4.1406

PSA 150.56

MR 134.969

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.53213

PM7_Total_Energy_ev -5712.62329

PM7_Electronic_Energy_ev -46533.94183

PM7_Dipole_Debye 1.39072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -1.894

PM7_COSMO_Area_square_ang 489.9

PM7_COSMO_Volue_cubic_ang 537.34

PM7_Electron_Affinity_ev 1.894

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 6.684

PM7_Global_Hardness_ev 3.342

PM7_Global_Softness_ev 0.2992220227408737

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -0.8355

PM7_Electrophilicity_ev 4.10169000598444

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

SMILES c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)NN=Cc5ccc(c(c5)O)O)ncn3

Canonical_SMILES Oc1ccc(cc1O)/C=N/Nc1ncnc2c1ncnc2Nc1cccc(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/h1-12,14-15,34-35H,13H2,(H,27,30,33)(H,28,29,32)/f/h32-33H

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/h1-12,14-15,34-35H,13H2,(H,27,30,33)(H,28,29,32)/b31-12+

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;w24;s18s22;s23s31;s20;s21;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;s25;s32;s33;s34;s35;/rC:-.8644,-3.5011,0;4.324,5.517,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;5.1865,6.0231,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;5.1978,4.018,0;-.8697,-1.4959,0;-5.206,-4.0008,0;-6.0752,-2.4993,0;0,1.0057,0;3.4748,.0022,0;4.3252,4.517,0;-4.3401,-2.4972,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;6.0591,5.5241,0;6.0692,4.519,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;-3.4746,-1.9963,0;-6.08,-3.5044,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;3.4632,3.0147,0;.8676,-1.4978,0;2.5985,2.5124,0;6.9216,6.0302,0;6.9373,4.0226,0;-2.6092,-1.4953,0;-.8631,-4.001,0;3.89,5.7653,0;.4329,-3.2471,0;-2.1675,-3.2512,0;5.1837,6.5231,0;-3.9024,-3.7461,0;-5.2051,-1.4957,0;5.1984,3.518,0;-.8688,-.9959,0;-5.204,-4.5008,0;-6.5078,-2.2485,0;-.4337,1.2544,0;3.9078,-.2479,0;3.0269,4.2635,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;2.1648,2.7612,0;6.9181,6.5302,0;7.3693,4.2744,0;

Duplicates CHEMBL5185209_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t0.sdf

Formula	C₂₅H₂₀N₈O₃
MW	480.49
InChIKey	GABURXFYCIGCSQ-MJHPXVFFNA-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	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.93
logP	4.1406
PSA	150.56
MR	134.969
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.53213
PM7_Total_Energy_ev	-5712.62329
PM7_Electronic_Energy_ev	-46533.94183
PM7_Dipole_Debye	1.39072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-1.894
PM7_COSMO_Area_square_ang	489.9
PM7_COSMO_Volue_cubic_ang	537.34
PM7_Electron_Affinity_ev	1.894
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	6.684
PM7_Global_Hardness_ev	3.342
PM7_Global_Softness_ev	0.2992220227408737
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-0.8355
PM7_Electrophilicity_ev	4.10169000598444
OPENEYE_Name	4-[(~{E})-[[8-[3-(4-pyridylmethoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]hydrazono]methyl]benzene-1,2-diol
SMILES	c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)NN=Cc5ccc(c(c5)O)O)ncn3
Canonical_SMILES	Oc1ccc(cc1O)/C=N/Nc1ncnc2c1ncnc2Nc1cccc(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/h1-12,14-15,34-35H,13H2,(H,27,30,33)(H,28,29,32)/f/h32-33H
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/h1-12,14-15,34-35H,13H2,(H,27,30,33)(H,28,29,32)/b31-12+
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;w24;s18s22;s23s31;s20;s21;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;s25;s32;s33;s34;s35;/rC:-.8644,-3.5011,0;4.324,5.517,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;5.1865,6.0231,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;5.1978,4.018,0;-.8697,-1.4959,0;-5.206,-4.0008,0;-6.0752,-2.4993,0;0,1.0057,0;3.4748,.0022,0;4.3252,4.517,0;-4.3401,-2.4972,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;6.0591,5.5241,0;6.0692,4.519,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;-3.4746,-1.9963,0;-6.08,-3.5044,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;3.4632,3.0147,0;.8676,-1.4978,0;2.5985,2.5124,0;6.9216,6.0302,0;6.9373,4.0226,0;-2.6092,-1.4953,0;-.8631,-4.001,0;3.89,5.7653,0;.4329,-3.2471,0;-2.1675,-3.2512,0;5.1837,6.5231,0;-3.9024,-3.7461,0;-5.2051,-1.4957,0;5.1984,3.518,0;-.8688,-.9959,0;-5.204,-4.5008,0;-6.5078,-2.2485,0;-.4337,1.2544,0;3.9078,-.2479,0;3.0269,4.2635,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;2.1648,2.7612,0;6.9181,6.5302,0;7.3693,4.2744,0;
Duplicates	CHEMBL5185209_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185209_t0.sdf