CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196900_p0 (2539749)

Formula C₂₁H₂₃N₇O₃

MW 421.46

InChIKey STZLKTAYEBSAKF-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.12578

PSA 146.34

MR 113.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.99808

PM7_Total_Energy_ev -5076.79948

PM7_Electronic_Energy_ev -46666.88913

PM7_Dipole_Debye 6.59669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 378.74

PM7_COSMO_Volue_cubic_ang 508.08

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 3.1168079588910134

OPENEYE_Name 4-[(~{E})-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-amino]prop-1-enyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C=CCN(C)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES N#Cc1ccc(cc1)/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C

InChI 1/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/f/h23H2

InChI_3D 1S/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/b3-2+/t15-,17-,18-,21-/m1/s1

AuxInfo 1/1/N:19,14,13,4,5,2,3,20,1,21,6,7,9,8,17,10,15,16,12,11,18,22,27,24,23,25,28,26,30,31,29/E:(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20s21;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s27;s27;s30;s31;/rC:3.9184,-12.0141,0;3.5604,-10.3209,0;2.2715,-11.4824,0;2.8874,-9.5742,0;1.5986,-10.7357,0;-.868,-1.5137,0;2.4178,-1.0115,0;3.249,-11.2712,0;1.9031,-9.7778,0;.868,-.5079,0;.868,-1.515,0;;1.2337,-9.0349,0;1.5423,-8.0837,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.8729,-7.3408,0;.512,-5.6468,0;4.5878,-12.757,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;4.0495,-10.2175,0;2.1179,-11.9582,0;3.0431,-9.099,0;1.1098,-10.8413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.7446,-9.1391,0;2.0313,-7.9796,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-1.2637,-6.9105,0;1.2443,-7.0061,0;.5014,-7.6756,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5196900_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p0.sdf

Formula	C₂₁H₂₃N₇O₃
MW	421.46
InChIKey	STZLKTAYEBSAKF-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.12578
PSA	146.34
MR	113.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.99808
PM7_Total_Energy_ev	-5076.79948
PM7_Electronic_Energy_ev	-46666.88913
PM7_Dipole_Debye	6.59669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	378.74
PM7_COSMO_Volue_cubic_ang	508.08
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	3.1168079588910134
OPENEYE_Name	4-[(~{E})-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-amino]prop-1-enyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C=CCN(C)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C
InChI	1/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/f/h23H2
InChI_3D	1S/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/b3-2+/t15-,17-,18-,21-/m1/s1
AuxInfo	1/1/N:19,14,13,4,5,2,3,20,1,21,6,7,9,8,17,10,15,16,12,11,18,22,27,24,23,25,28,26,30,31,29/E:(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20s21;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s27;s27;s30;s31;/rC:3.9184,-12.0141,0;3.5604,-10.3209,0;2.2715,-11.4824,0;2.8874,-9.5742,0;1.5986,-10.7357,0;-.868,-1.5137,0;2.4178,-1.0115,0;3.249,-11.2712,0;1.9031,-9.7778,0;.868,-.5079,0;.868,-1.515,0;;1.2337,-9.0349,0;1.5423,-8.0837,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.8729,-7.3408,0;.512,-5.6468,0;4.5878,-12.757,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;4.0495,-10.2175,0;2.1179,-11.9582,0;3.0431,-9.099,0;1.1098,-10.8413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.7446,-9.1391,0;2.0313,-7.9796,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-1.2637,-6.9105,0;1.2443,-7.0061,0;.5014,-7.6756,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5196900_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p0.sdf