CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189819_t1 (2531948)

Formula C₂₈H₂₆N₈O₄

MW 538.56

InChIKey KTXZHZNPYLDKGN-CSKMVECVNA-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 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.18

logP 5.5201

PSA 138.12

MR 147.789

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.82358

PM7_Total_Energy_ev -6455.72342

PM7_Electronic_Energy_ev -57259.71671

PM7_Dipole_Debye 4.05863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -2.094

PM7_COSMO_Area_square_ang 552.41

PM7_COSMO_Volue_cubic_ang 615.11

PM7_Electron_Affinity_ev 2.094

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 6.74

PM7_Global_Hardness_ev 3.37

PM7_Global_Softness_ev 0.29673590504451036

PM7_Chemical_Potential_ev -5.464

PM7_Electronigativity_ev 5.464

PM7_Back_Donation_Energy_ev -0.8425

PM7_Electrophilicity_ev 4.429569139465875

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

SMILES c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)N=NCc5cc(c(c(c5)OC)OC)OC)ncn3

Canonical_SMILES COc1cc(C/N=N/c2ncnc3c2ncnc3Nc2cccc(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/h4-13,16-17H,14-15H2,1-3H3,(H,31,32,35)/f/h35H

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/h4-13,16-17H,14-15H2,1-3H3,(H,31,32,35)/b36-34+

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;s24;s17s22;s23w34;s19s25;s20s26;s21s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;.857,5.5053,0;2.592,5.5099,0;-.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;.8543,6.5104,0;2.5893,6.5151,0;1.7205,7.0205,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-.8777,6.5007,0;3.4558,8.0148,0;.8504,8.5181,0;-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;-.0145,7.0056,0;3.4555,7.0148,0;1.7178,8.0205,0;-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;.425,5.2535,0;3.0253,5.2604,0;-.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;-.6253,6.0691,0;-1.1301,6.9323,0;-1.3093,6.2483,0;3.9558,8.0147,0;2.9558,8.015,0;3.4559,8.5148,0;.6016,8.0845,0;1.0993,8.9518,0;.4167,8.767,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;

Duplicates CHEMBL5189819_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t1.sdf

Formula	C₂₈H₂₆N₈O₄
MW	538.56
InChIKey	KTXZHZNPYLDKGN-CSKMVECVNA-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	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.18
logP	5.5201
PSA	138.12
MR	147.789
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.82358
PM7_Total_Energy_ev	-6455.72342
PM7_Electronic_Energy_ev	-57259.71671
PM7_Dipole_Debye	4.05863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-2.094
PM7_COSMO_Area_square_ang	552.41
PM7_COSMO_Volue_cubic_ang	615.11
PM7_Electron_Affinity_ev	2.094
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	6.74
PM7_Global_Hardness_ev	3.37
PM7_Global_Softness_ev	0.29673590504451036
PM7_Chemical_Potential_ev	-5.464
PM7_Electronigativity_ev	5.464
PM7_Back_Donation_Energy_ev	-0.8425
PM7_Electrophilicity_ev	4.429569139465875
OPENEYE_Name	~{N}-[3-(4-pyridylmethoxy)phenyl]-4-[(~{E})-(3,4,5-trimethoxyphenyl)methylazo]pyrimido[5,4-d]pyrimidin-8-amine
SMILES	c1cc(cc(c1)OCc2ccncc2)Nc3c4c(c(ncn4)N=NCc5cc(c(c(c5)OC)OC)OC)ncn3
Canonical_SMILES	COc1cc(C/N=N/c2ncnc3c2ncnc3Nc2cccc(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/h4-13,16-17H,14-15H2,1-3H3,(H,31,32,35)/f/h35H
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/h4-13,16-17H,14-15H2,1-3H3,(H,31,32,35)/b36-34+
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;s24;s17s22;s23w34;s19s25;s20s26;s21s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;-4.3361,-3.4973,0;-5.2053,-1.9957,0;.857,5.5053,0;2.592,5.5099,0;-.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;.8543,6.5104,0;2.5893,6.5151,0;1.7205,7.0205,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-.8777,6.5007,0;3.4558,8.0148,0;.8504,8.5181,0;-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;-.0145,7.0056,0;3.4555,7.0148,0;1.7178,8.0205,0;-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;.425,5.2535,0;3.0253,5.2604,0;-.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;-.6253,6.0691,0;-1.1301,6.9323,0;-1.3093,6.2483,0;3.9558,8.0147,0;2.9558,8.015,0;3.4559,8.5148,0;.6016,8.0845,0;1.0993,8.9518,0;.4167,8.767,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;
Duplicates	CHEMBL5189819_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189819_t1.sdf