CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189819_t0 (2531947)

Formula C₂₈H₂₆N₈O₄

MW 538.56

InChIKey VFIKBNVTDYRERJ-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.49

logP 4.7552

PSA 137.79

MR 150.399

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.53585

PM7_Total_Energy_ev -6456.4189

PM7_Electronic_Energy_ev -56487.65408

PM7_Dipole_Debye 2.66109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -1.88

PM7_COSMO_Area_square_ang 552.05

PM7_COSMO_Volue_cubic_ang 612.48

PM7_Electron_Affinity_ev 1.88

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 6.723

PM7_Global_Hardness_ev 3.3615

PM7_Global_Softness_ev 0.29748624126134166

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -0.840375

PM7_Electrophilicity_ev 4.086467685557043

OPENEYE_Name ~{N}8-[3-(4-pyridylmethoxy)phenyl]-~{N}4-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine

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

Canonical_SMILES COc1cc(/C=N/Nc2ncnc3c2ncnc3Nc2cccc(c2)OCc2ccncc2)cc(c1OC)OC

InChI 1/C28H26N8O4/c1-37-22-11-19(12-23(38-2)26(22)39-3)14-34-36-28-25-24(30-17-33-28)27(32-16-31-25)35-20-5-4-6-21(13-20)40-15-18-7-9-29-10-8-18/h4-14,16-17H,15H2,1-3H3,(H,30,33,36)(H,31,32,35)/f/h35-36H

InChI_3D 1S/C28H26N8O4/c1-37-22-11-19(12-23(38-2)26(22)39-3)14-34-36-28-25-24(30-17-33-28)27(32-16-31-25)35-20-5-4-6-21(13-20)40-15-18-7-9-29-10-8-18/h4-14,16-17H,15H2,1-3H3,(H,30,33,36)(H,31,32,35)/b34-14+

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,9,10,6,7,8,24,28,11,12,14,13,17,18,19,20,15,16,21,22,23,29,31,30,32,33,34,35,36,37,38,39,40/E:(1,2)(7,8)(9,10)(11,12)(22,23)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;;;d6s7;s4d5;;d15;s2d8;d3s8;s6;d7;d19s20;s15;s16;s13;;;;s14;s9d10;d11s16;d12s15;s11d22;s12d23;w24;s17s22;s23s34;s19s25;s20s26;s21s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;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;7.7956,5.5315,0;-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;6.9262,4.0215,0;5.1832,7.0219,0;6.9283,6.0292,0;-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;7.5468,5.0978,0;8.0445,5.9652,0;8.2293,5.2826,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;2.1648,2.7612,0;

Duplicates CHEMBL5189819_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t0.sdf

Formula	C₂₈H₂₆N₈O₄
MW	538.56
InChIKey	VFIKBNVTDYRERJ-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.49
logP	4.7552
PSA	137.79
MR	150.399
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.53585
PM7_Total_Energy_ev	-6456.4189
PM7_Electronic_Energy_ev	-56487.65408
PM7_Dipole_Debye	2.66109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-1.88
PM7_COSMO_Area_square_ang	552.05
PM7_COSMO_Volue_cubic_ang	612.48
PM7_Electron_Affinity_ev	1.88
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	6.723
PM7_Global_Hardness_ev	3.3615
PM7_Global_Softness_ev	0.29748624126134166
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-0.840375
PM7_Electrophilicity_ev	4.086467685557043
OPENEYE_Name	~{N}8-[3-(4-pyridylmethoxy)phenyl]-~{N}4-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILES	c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)NN=Cc5cc(c(c(c5)OC)OC)OC)ncn3
Canonical_SMILES	COc1cc(/C=N/Nc2ncnc3c2ncnc3Nc2cccc(c2)OCc2ccncc2)cc(c1OC)OC
InChI	1/C28H26N8O4/c1-37-22-11-19(12-23(38-2)26(22)39-3)14-34-36-28-25-24(30-17-33-28)27(32-16-31-25)35-20-5-4-6-21(13-20)40-15-18-7-9-29-10-8-18/h4-14,16-17H,15H2,1-3H3,(H,30,33,36)(H,31,32,35)/f/h35-36H
InChI_3D	1S/C28H26N8O4/c1-37-22-11-19(12-23(38-2)26(22)39-3)14-34-36-28-25-24(30-17-33-28)27(32-16-31-25)35-20-5-4-6-21(13-20)40-15-18-7-9-29-10-8-18/h4-14,16-17H,15H2,1-3H3,(H,30,33,36)(H,31,32,35)/b34-14+
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,9,10,6,7,8,24,28,11,12,14,13,17,18,19,20,15,16,21,22,23,29,31,30,32,33,34,35,36,37,38,39,40/E:(1,2)(7,8)(9,10)(11,12)(22,23)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;;;d6s7;s4d5;;d15;s2d8;d3s8;s6;d7;d19s20;s15;s16;s13;;;;s14;s9d10;d11s16;d12s15;s11d22;s12d23;w24;s17s22;s23s34;s19s25;s20s26;s21s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;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;7.7956,5.5315,0;-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;6.9262,4.0215,0;5.1832,7.0219,0;6.9283,6.0292,0;-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;7.5468,5.0978,0;8.0445,5.9652,0;8.2293,5.2826,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;2.1648,2.7612,0;
Duplicates	CHEMBL5189819_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t0.sdf