CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189826 (2531957)

Formula C₂₀H₂₄N₈O₃

MW 424.46

InChIKey LHPYNJLWLFKFID-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.34

logP 1.4162

PSA 126.74

MR 124.228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.02224

PM7_Total_Energy_ev -5154.20144

PM7_Electronic_Energy_ev -43718.8347

PM7_Dipole_Debye 3.7127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 427.5

PM7_COSMO_Volue_cubic_ang 480.47

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.7594590536002985

OPENEYE_Name 1-[4-[4-(2-amino-1,3-benzoxazol-5-yl)-6-morpholino-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCN(CC5)C(=O)C)nc(o2)N

Canonical_SMILES Nc1nc2c(o1)ccc(c2)c1nc(nc(n1)N1CCOCC1)N1CCN(CC1)C(=O)C

InChI 1/C20H24N8O3/c1-13(29)26-4-6-27(7-5-26)19-23-17(24-20(25-19)28-8-10-30-11-9-28)14-2-3-16-15(12-14)22-18(21)31-16/h2-3,12H,4-11H2,1H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C20H24N8O3/c1-13(29)26-4-6-27(7-5-26)19-23-17(24-20(25-19)28-8-10-30-11-9-28)14-2-3-16-15(12-14)22-18(21)31-16/h2-3,12H,4-11H2,1H3,(H2,21,22)

AuxInfo 1/1/N:20,1,2,14,15,12,13,16,17,18,19,3,11,4,5,6,7,10,8,9,28,21,22,23,24,27,25,26,29,31,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;s12;s13;;;s16;s17;s11;s5d10;d7s8;s7d9;d8s9;s8s12s13;s9s16s17;s11s14s15;s10;d11;s6s10;s18s19;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s28;s28;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-6.0703,1.5118,0;-4.3311,-.4984,0;-3.4614,1.0027,0;-5.2008,.0055,0;-4.3311,1.5066,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-.8787,-4.509,0;-2.6137,-4.5013,0;-6.0688,2.5118,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;-5.2051,1.0105,0;4.2858,.5024,0;-6.9371,1.0131,0;2.6938,1.3169,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.0096,-.8813,0;-4.6527,-.8812,0;-3.2893,1.4721,0;-2.9693,.9142,0;-5.3716,-.4644,0;-5.6934,.0912,0;-4.6504,1.8913,0;-4.0084,1.8885,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;-6.5688,2.5125,0;-5.5688,2.511,0;-6.0681,3.0118,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates CHEMBL5189826

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189826.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189826.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189826.sdf

Formula	C₂₀H₂₄N₈O₃
MW	424.46
InChIKey	LHPYNJLWLFKFID-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.34
logP	1.4162
PSA	126.74
MR	124.228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.02224
PM7_Total_Energy_ev	-5154.20144
PM7_Electronic_Energy_ev	-43718.8347
PM7_Dipole_Debye	3.7127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	427.5
PM7_COSMO_Volue_cubic_ang	480.47
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.7594590536002985
OPENEYE_Name	1-[4-[4-(2-amino-1,3-benzoxazol-5-yl)-6-morpholino-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCN(CC5)C(=O)C)nc(o2)N
Canonical_SMILES	Nc1nc2c(o1)ccc(c2)c1nc(nc(n1)N1CCOCC1)N1CCN(CC1)C(=O)C
InChI	1/C20H24N8O3/c1-13(29)26-4-6-27(7-5-26)19-23-17(24-20(25-19)28-8-10-30-11-9-28)14-2-3-16-15(12-14)22-18(21)31-16/h2-3,12H,4-11H2,1H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C20H24N8O3/c1-13(29)26-4-6-27(7-5-26)19-23-17(24-20(25-19)28-8-10-30-11-9-28)14-2-3-16-15(12-14)22-18(21)31-16/h2-3,12H,4-11H2,1H3,(H2,21,22)
AuxInfo	1/1/N:20,1,2,14,15,12,13,16,17,18,19,3,11,4,5,6,7,10,8,9,28,21,22,23,24,27,25,26,29,31,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;s12;s13;;;s16;s17;s11;s5d10;d7s8;s7d9;d8s9;s8s12s13;s9s16s17;s11s14s15;s10;d11;s6s10;s18s19;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s28;s28;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-6.0703,1.5118,0;-4.3311,-.4984,0;-3.4614,1.0027,0;-5.2008,.0055,0;-4.3311,1.5066,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-.8787,-4.509,0;-2.6137,-4.5013,0;-6.0688,2.5118,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;-5.2051,1.0105,0;4.2858,.5024,0;-6.9371,1.0131,0;2.6938,1.3169,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.0096,-.8813,0;-4.6527,-.8812,0;-3.2893,1.4721,0;-2.9693,.9142,0;-5.3716,-.4644,0;-5.6934,.0912,0;-4.6504,1.8913,0;-4.0084,1.8885,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;-6.5688,2.5125,0;-5.5688,2.511,0;-6.0681,3.0118,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	CHEMBL5189826
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189826.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189826.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189826.sdf