CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191939_p7 (2534289)

Formula C₂₃H₃₀N₈O₃

MW 466.54

InChIKey SONZNMGPYDMERS-ZDZZNJRHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.13

logP -1.28912

PSA 175.18

MR 127.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 371.95425

PM7_Total_Energy_ev -5587.37946

PM7_Electronic_Energy_ev -53210.90454

PM7_Dipole_Debye 43.25196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.782

PM7_LUMO_Energy_ev -6.914

PM7_COSMO_Area_square_ang 462.26

PM7_COSMO_Volue_cubic_ang 568.23

PM7_Electron_Affinity_ev 6.914

PM7_Ionization_Energy_ev 12.782

PM7_Energy_Gap_ev 5.868

PM7_Global_Hardness_ev 2.934

PM7_Global_Softness_ev 0.34083162917518744

PM7_Chemical_Potential_ev -9.848

PM7_Electronigativity_ev 9.848

PM7_Back_Donation_Energy_ev -0.7335

PM7_Electrophilicity_ev 16.527454669393318

OPENEYE_Name (~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(3-azaniumylpropyl)-[(~{E})-3-(4-cyanophenyl)allyl]ammonium

SMILES C(#N)c1ccc(cc1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC[NH3+]

Canonical_SMILES N#Cc1ccc(cc1)/C=C/C[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCC[NH3+]

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)/p+2/fC23H30N8O3/h24,30H,26H2/q+2

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)/p+2/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:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;/rC:-6.2564,-5.4125,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-4.1436,-7.01,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.3053,-5.7211,0;-3.393,-6.3415,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.7224,-9.4515,0;-.1052,-7.5492,0;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-4.0409,-7.4994,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;-.8894,-8.346,0;.0618,-8.6547,0;-.2468,-9.6058,0;-1.198,-9.2972,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5191939_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p7.sdf

Formula	C₂₃H₃₀N₈O₃
MW	466.54
InChIKey	SONZNMGPYDMERS-ZDZZNJRHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.13
logP	-1.28912
PSA	175.18
MR	127.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	371.95425
PM7_Total_Energy_ev	-5587.37946
PM7_Electronic_Energy_ev	-53210.90454
PM7_Dipole_Debye	43.25196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.782
PM7_LUMO_Energy_ev	-6.914
PM7_COSMO_Area_square_ang	462.26
PM7_COSMO_Volue_cubic_ang	568.23
PM7_Electron_Affinity_ev	6.914
PM7_Ionization_Energy_ev	12.782
PM7_Energy_Gap_ev	5.868
PM7_Global_Hardness_ev	2.934
PM7_Global_Softness_ev	0.34083162917518744
PM7_Chemical_Potential_ev	-9.848
PM7_Electronigativity_ev	9.848
PM7_Back_Donation_Energy_ev	-0.7335
PM7_Electrophilicity_ev	16.527454669393318
OPENEYE_Name	(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(3-azaniumylpropyl)-[(~{E})-3-(4-cyanophenyl)allyl]ammonium
SMILES	C(#N)c1ccc(cc1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC[NH3+]
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/C[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCC[NH3+]
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)/p+2/fC23H30N8O3/h24,30H,26H2/q+2
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)/p+2/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:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;/rC:-6.2564,-5.4125,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-4.1436,-7.01,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.3053,-5.7211,0;-3.393,-6.3415,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.7224,-9.4515,0;-.1052,-7.5492,0;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-4.0409,-7.4994,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;-.8894,-8.346,0;.0618,-8.6547,0;-.2468,-9.6058,0;-1.198,-9.2972,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5191939_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191939_p7.sdf