CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191803_t0 (2534141)

Formula C₂₇H₂₄N₈O₄

MW 524.54

InChIKey SJASIXNMHPLVNQ-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.75

logP 4.4522

PSA 148.79

MR 145.93

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.63023

PM7_Total_Energy_ev -6306.89447

PM7_Electronic_Energy_ev -53954.71437

PM7_Dipole_Debye 0.62277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -1.899

PM7_COSMO_Area_square_ang 536.21

PM7_COSMO_Volue_cubic_ang 587.66

PM7_Electron_Affinity_ev 1.899

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 6.529

PM7_Global_Hardness_ev 3.2645

PM7_Global_Softness_ev 0.3063256241384592

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -0.816125

PM7_Electrophilicity_ev 4.083585886046868

OPENEYE_Name 2,6-dimethoxy-4-[(~{E})-[[8-[3-(4-pyridylmethoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]hydrazono]methyl]phenol

SMILES c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)NN=Cc5cc(c(c(c5)OC)O)OC)ncn3

Canonical_SMILES COc1cc(/C=N/Nc2ncnc3c2ncnc3Nc2cccc(c2)OCc2ccncc2)cc(c1O)OC

InChI 1/C27H24N8O4/c1-37-21-10-18(11-22(38-2)25(21)36)13-33-35-27-24-23(29-16-32-27)26(31-15-30-24)34-19-4-3-5-20(12-19)39-14-17-6-8-28-9-7-17/h3-13,15-16,36H,14H2,1-2H3,(H,29,32,35)(H,30,31,34)/f/h34-35H

InChI_3D 1S/C27H24N8O4/c1-37-21-10-18(11-22(38-2)25(21)36)13-33-35-27-24-23(29-16-32-27)26(31-15-30-24)34-19-4-3-5-20(12-19)39-14-17-6-8-28-9-7-17/h3-13,15-16,36H,14H2,1-2H3,(H,29,32,35)(H,30,31,34)/b33-13+

AuxInfo 1/1/N:25,26,1,2,3,4,5,9,10,6,7,8,24,27,11,12,14,13,17,18,19,20,15,16,21,22,23,28,30,29,31,32,33,34,35,36,37,38,39/E:(1,2)(6,7)(8,9)(10,11)(21,22)(37,38)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;;;d6s7;s4d5;;d15;s2d8;d3s8;s6;d7;d19s20;s15;s16;s13;;;s14;s9d10;d11s16;d12s15;s11d22;s12d23;w24;s17s22;s23s33;s21;s19s25;s20s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;s35;s36;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;5.1912,4.0168,0;4.3197,5.517,0;-.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;6.0604,4.5217,0;5.1888,6.022,0;6.0636,5.5269,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;6.926,3.0215,0;6.0464,7.5268,0;-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;6.9283,6.0292,0;6.9262,4.0215,0;5.1832,7.0219,0;-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;5.1918,3.5168,0;3.8856,5.7652,0;-.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;6.426,3.0216,0;7.426,3.0213,0;6.9258,2.5215,0;6.2988,7.0952,0;5.794,7.9584,0;6.478,7.7792,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;2.1648,2.7612,0;7.362,5.7803,0;

Duplicates CHEMBL5191803_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191803_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191803_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191803_t0.sdf

Formula	C₂₇H₂₄N₈O₄
MW	524.54
InChIKey	SJASIXNMHPLVNQ-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.75
logP	4.4522
PSA	148.79
MR	145.93
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.63023
PM7_Total_Energy_ev	-6306.89447
PM7_Electronic_Energy_ev	-53954.71437
PM7_Dipole_Debye	0.62277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-1.899
PM7_COSMO_Area_square_ang	536.21
PM7_COSMO_Volue_cubic_ang	587.66
PM7_Electron_Affinity_ev	1.899
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	6.529
PM7_Global_Hardness_ev	3.2645
PM7_Global_Softness_ev	0.3063256241384592
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-0.816125
PM7_Electrophilicity_ev	4.083585886046868
OPENEYE_Name	2,6-dimethoxy-4-[(~{E})-[[8-[3-(4-pyridylmethoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]hydrazono]methyl]phenol
SMILES	c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)NN=Cc5cc(c(c(c5)OC)O)OC)ncn3
Canonical_SMILES	COc1cc(/C=N/Nc2ncnc3c2ncnc3Nc2cccc(c2)OCc2ccncc2)cc(c1O)OC
InChI	1/C27H24N8O4/c1-37-21-10-18(11-22(38-2)25(21)36)13-33-35-27-24-23(29-16-32-27)26(31-15-30-24)34-19-4-3-5-20(12-19)39-14-17-6-8-28-9-7-17/h3-13,15-16,36H,14H2,1-2H3,(H,29,32,35)(H,30,31,34)/f/h34-35H
InChI_3D	1S/C27H24N8O4/c1-37-21-10-18(11-22(38-2)25(21)36)13-33-35-27-24-23(29-16-32-27)26(31-15-30-24)34-19-4-3-5-20(12-19)39-14-17-6-8-28-9-7-17/h3-13,15-16,36H,14H2,1-2H3,(H,29,32,35)(H,30,31,34)/b33-13+
AuxInfo	1/1/N:25,26,1,2,3,4,5,9,10,6,7,8,24,27,11,12,14,13,17,18,19,20,15,16,21,22,23,28,30,29,31,32,33,34,35,36,37,38,39/E:(1,2)(6,7)(8,9)(10,11)(21,22)(37,38)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;;;d6s7;s4d5;;d15;s2d8;d3s8;s6;d7;d19s20;s15;s16;s13;;;s14;s9d10;d11s16;d12s15;s11d22;s12d23;w24;s17s22;s23s33;s21;s19s25;s20s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;s35;s36;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;5.1912,4.0168,0;4.3197,5.517,0;-.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;6.0604,4.5217,0;5.1888,6.022,0;6.0636,5.5269,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;6.926,3.0215,0;6.0464,7.5268,0;-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;6.9283,6.0292,0;6.9262,4.0215,0;5.1832,7.0219,0;-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;5.1918,3.5168,0;3.8856,5.7652,0;-.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;6.426,3.0216,0;7.426,3.0213,0;6.9258,2.5215,0;6.2988,7.0952,0;5.794,7.9584,0;6.478,7.7792,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;2.1648,2.7612,0;7.362,5.7803,0;
Duplicates	CHEMBL5191803_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191803_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191803_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191803_t0.sdf