CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193455 (2535953)

Formula C₂₂H₂₇N₉O₃

MW 465.51

InChIKey UOZVYIMCDHXYNY-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.63

logP 1.186

PSA 137.82

MR 139.768

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.53608

PM7_Total_Energy_ev -5627.14087

PM7_Electronic_Energy_ev -49888.80164

PM7_Dipole_Debye 3.88506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 471.4

PM7_COSMO_Volue_cubic_ang 532.9

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 2.9028691609267376

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

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCN(CC4)C(=O)C)N5CCN(CC5)C(=O)C)oc(n2)N

Canonical_SMILES Nc1oc2c(n1)ccc(c2)c1nc(nc(n1)N1CCN(CC1)C(=O)C)N1CCN(CC1)C(=O)C

InChI 1/C22H27N9O3/c1-14(32)28-5-9-30(10-6-28)21-25-19(16-3-4-17-18(13-16)34-20(23)24-17)26-22(27-21)31-11-7-29(8-12-31)15(2)33/h3-4,13H,5-12H2,1-2H3,(H2,23,24)/f/h23H2

InChI_3D 1S/C22H27N9O3/c1-14(32)28-5-9-30(10-6-28)21-25-19(16-3-4-17-18(13-16)34-20(23)24-17)26-22(27-21)31-11-7-29(8-12-31)15(2)33/h3-4,13H,5-12H2,1-2H3,(H2,23,24)

AuxInfo 1/1/N:21,22,1,2,17,18,19,20,13,14,15,16,3,11,12,4,5,6,7,10,8,9,31,23,24,25,26,29,30,27,28,32,33,34/E:(1,2)(5,6,7,8)(9,10,11,12)(14,15)(21,22)(25,26)(28,29)(30,31)(32,33)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;;;;;;s13;s14;s15;s16;s11;s12;s5d10;d7s8;s7d9;d8s9;s8s13s14;s9s15s16;s11s17s18;s12s19s20;s10;d11;d12;s6s10;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s31;s31;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-2.6026,1.4929,0;-1.7439,3.0006,0;3.2858,.5023,0;-6.0636,-.5326,0;-1.7794,7.0107,0;-4.3332,1.4851,0;-3.457,-.0121,0;-2.6245,4.4905,0;-.8897,4.5059,0;-5.2007,.9774,0;-4.3244,-.5198,0;-2.6334,5.4956,0;-.8986,5.5109,0;-6.0577,-1.5326,0;-.9178,7.5183,0;2.6938,-.3125,0;-1.735,.9955,0;-.8675,2.5084,0;-2.6114,2.4929,0;-3.4657,.9878,0;-1.7527,4.0006,0;-5.2006,-.0275,0;-1.7705,6.0107,0;4.2858,.5024,0;-6.9326,-.0378,0;-2.6498,7.503,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-4.0134,1.8694,0;-4.6565,1.8665,0;-3.2828,-.4808,0;-2.9653,.0785,0;-2.7905,4.0189,0;-3.1177,4.5725,0;-.3981,4.5966,0;-.7155,4.0372,0;-5.3736,1.4466,0;-5.6929,.8896,0;-4.6421,-.906,0;-4.0001,-.9003,0;-3.1248,5.4034,0;-2.8103,5.9632,0;-.73,5.9816,0;-.4057,5.4275,0;-6.5577,-1.5356,0;-5.5577,-1.5297,0;-6.0548,-2.0326,0;-1.1716,7.9491,0;-.664,7.0876,0;-.487,7.7722,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates CHEMBL5193455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193455.sdf

Formula	C₂₂H₂₇N₉O₃
MW	465.51
InChIKey	UOZVYIMCDHXYNY-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.63
logP	1.186
PSA	137.82
MR	139.768
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.53608
PM7_Total_Energy_ev	-5627.14087
PM7_Electronic_Energy_ev	-49888.80164
PM7_Dipole_Debye	3.88506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	471.4
PM7_COSMO_Volue_cubic_ang	532.9
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	2.9028691609267376
OPENEYE_Name	1-[4-[4-(4-acetylpiperazin-1-yl)-6-(2-amino-1,3-benzoxazol-6-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCN(CC4)C(=O)C)N5CCN(CC5)C(=O)C)oc(n2)N
Canonical_SMILES	Nc1oc2c(n1)ccc(c2)c1nc(nc(n1)N1CCN(CC1)C(=O)C)N1CCN(CC1)C(=O)C
InChI	1/C22H27N9O3/c1-14(32)28-5-9-30(10-6-28)21-25-19(16-3-4-17-18(13-16)34-20(23)24-17)26-22(27-21)31-11-7-29(8-12-31)15(2)33/h3-4,13H,5-12H2,1-2H3,(H2,23,24)/f/h23H2
InChI_3D	1S/C22H27N9O3/c1-14(32)28-5-9-30(10-6-28)21-25-19(16-3-4-17-18(13-16)34-20(23)24-17)26-22(27-21)31-11-7-29(8-12-31)15(2)33/h3-4,13H,5-12H2,1-2H3,(H2,23,24)
AuxInfo	1/1/N:21,22,1,2,17,18,19,20,13,14,15,16,3,11,12,4,5,6,7,10,8,9,31,23,24,25,26,29,30,27,28,32,33,34/E:(1,2)(5,6,7,8)(9,10,11,12)(14,15)(21,22)(25,26)(28,29)(30,31)(32,33)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;;;;;;s13;s14;s15;s16;s11;s12;s5d10;d7s8;s7d9;d8s9;s8s13s14;s9s15s16;s11s17s18;s12s19s20;s10;d11;d12;s6s10;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s31;s31;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-2.6026,1.4929,0;-1.7439,3.0006,0;3.2858,.5023,0;-6.0636,-.5326,0;-1.7794,7.0107,0;-4.3332,1.4851,0;-3.457,-.0121,0;-2.6245,4.4905,0;-.8897,4.5059,0;-5.2007,.9774,0;-4.3244,-.5198,0;-2.6334,5.4956,0;-.8986,5.5109,0;-6.0577,-1.5326,0;-.9178,7.5183,0;2.6938,-.3125,0;-1.735,.9955,0;-.8675,2.5084,0;-2.6114,2.4929,0;-3.4657,.9878,0;-1.7527,4.0006,0;-5.2006,-.0275,0;-1.7705,6.0107,0;4.2858,.5024,0;-6.9326,-.0378,0;-2.6498,7.503,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-4.0134,1.8694,0;-4.6565,1.8665,0;-3.2828,-.4808,0;-2.9653,.0785,0;-2.7905,4.0189,0;-3.1177,4.5725,0;-.3981,4.5966,0;-.7155,4.0372,0;-5.3736,1.4466,0;-5.6929,.8896,0;-4.6421,-.906,0;-4.0001,-.9003,0;-3.1248,5.4034,0;-2.8103,5.9632,0;-.73,5.9816,0;-.4057,5.4275,0;-6.5577,-1.5356,0;-5.5577,-1.5297,0;-6.0548,-2.0326,0;-1.1716,7.9491,0;-.664,7.0876,0;-.487,7.7722,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	CHEMBL5193455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193455.sdf