CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191939_p0 (2534288)

Formula C₂₃H₂₈N₈O₃

MW 464.53

InChIKey SONZNMGPYDMERS-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.13

logP 1.54508

PSA 172.36

MR 125.477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.88145

PM7_Total_Energy_ev -5576.10757

PM7_Electronic_Energy_ev -54436.38286

PM7_Dipole_Debye 5.27912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 421.91

PM7_COSMO_Volue_cubic_ang 568.26

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 3.1641660387513455

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

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

Canonical_SMILES NCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccc(cc1)C#N

InChI 1/C23H28N8O3/c24-8-2-10-30(9-1-3-15-4-6-16(11-25)7-5-15)12-17-19(32)20(33)23(34-17)31-14-29-18-21(26)27-13-28-22(18)31/h1,3-7,13-14,17,19-20,23,32-33H,2,8-10,12,24H2,(H2,26,27,28)/f/h26H2

InChI_3D 1S/C23H28N8O3/c24-8-2-10-30(9-1-3-15-4-6-16(11-25)7-5-15)12-17-19(32)20(33)23(34-17)31-14-29-18-21(26)27-13-28-22(18)31/h1,3-7,13-14,17,19-20,23,32-33H,2,8-10,12,24H2,(H2,26,27,28)/b3-1+/t17-,19-,20-,23-/m1/s1

AuxInfo 1/1/N:14,21,13,4,5,2,3,22,19,23,1,20,6,7,9,8,17,10,15,16,12,11,18,30,24,29,26,25,27,31,28,33,34,32/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;s14;s17;;s21;s21;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s22;s19s20s23;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s29;s30;s30;s33;s34;/rC:-5.9837,-8.8012,0;-4.6998,-7.6408,0;-4.3384,-9.3377,0;-3.7167,-7.4314,0;-3.3552,-9.1283,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.0057,-8.5929,0;-3.0394,-8.1741,0;.868,-.5079,0;.868,-1.515,0;;-2.0613,-7.9658,0;-1.7527,-7.0146,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;2.2117,-8.8266,0;.8729,-7.3408,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8812,-9.5694,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0351,-7.2699,0;-4.4934,-9.8131,0;-3.5638,-6.9554,0;-3.0216,-9.5008,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7266,-8.3372,0;-2.0874,-6.6432,0;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;.9876,-5.8011,0;.0365,-5.4925,0;1.1709,-8.4184,0;1.9137,-7.749,0;1.8403,-9.1613,0;2.5832,-8.4919,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;2.7269,-10.045,0;3.3702,-9.4653,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5191939_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p0.sdf

Formula	C₂₃H₂₈N₈O₃
MW	464.53
InChIKey	SONZNMGPYDMERS-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.13
logP	1.54508
PSA	172.36
MR	125.477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.88145
PM7_Total_Energy_ev	-5576.10757
PM7_Electronic_Energy_ev	-54436.38286
PM7_Dipole_Debye	5.27912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	421.91
PM7_COSMO_Volue_cubic_ang	568.26
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	3.1641660387513455
OPENEYE_Name	4-[(~{E})-3-[3-aminopropyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]amino]prop-1-enyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCN
Canonical_SMILES	NCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccc(cc1)C#N
InChI	1/C23H28N8O3/c24-8-2-10-30(9-1-3-15-4-6-16(11-25)7-5-15)12-17-19(32)20(33)23(34-17)31-14-29-18-21(26)27-13-28-22(18)31/h1,3-7,13-14,17,19-20,23,32-33H,2,8-10,12,24H2,(H2,26,27,28)/f/h26H2
InChI_3D	1S/C23H28N8O3/c24-8-2-10-30(9-1-3-15-4-6-16(11-25)7-5-15)12-17-19(32)20(33)23(34-17)31-14-29-18-21(26)27-13-28-22(18)31/h1,3-7,13-14,17,19-20,23,32-33H,2,8-10,12,24H2,(H2,26,27,28)/b3-1+/t17-,19-,20-,23-/m1/s1
AuxInfo	1/1/N:14,21,13,4,5,2,3,22,19,23,1,20,6,7,9,8,17,10,15,16,12,11,18,30,24,29,26,25,27,31,28,33,34,32/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;s14;s17;;s21;s21;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s22;s19s20s23;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s29;s30;s30;s33;s34;/rC:-5.9837,-8.8012,0;-4.6998,-7.6408,0;-4.3384,-9.3377,0;-3.7167,-7.4314,0;-3.3552,-9.1283,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.0057,-8.5929,0;-3.0394,-8.1741,0;.868,-.5079,0;.868,-1.515,0;;-2.0613,-7.9658,0;-1.7527,-7.0146,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;2.2117,-8.8266,0;.8729,-7.3408,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8812,-9.5694,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0351,-7.2699,0;-4.4934,-9.8131,0;-3.5638,-6.9554,0;-3.0216,-9.5008,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7266,-8.3372,0;-2.0874,-6.6432,0;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;.9876,-5.8011,0;.0365,-5.4925,0;1.1709,-8.4184,0;1.9137,-7.749,0;1.8403,-9.1613,0;2.5832,-8.4919,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;2.7269,-10.045,0;3.3702,-9.4653,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5191939_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p0.sdf