CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100882_s0 (924)

Formula C₂₅H₃₀N₆O₅

MW 494.55

InChIKey QLXTUJBAXOWFSW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.5

logP 1.9011

PSA 137.76

MR 134.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.90415

PM7_Total_Energy_ev -6066.64127

PM7_Electronic_Energy_ev -53827.26182

PM7_Dipole_Debye 4.17321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 514.16

PM7_COSMO_Volue_cubic_ang 589.23

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.399863033873343

OPENEYE_Name (~{E})-3-(4-allyloxyphenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-ium-7-id-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-2-methyl-prop-2-enamide

SMILES c1cc(ccc1C=C(C(=O)NC2C(C(OC2CO)[n+]3c[n-]c4c3ncnc4N(C)C)O)C)OCC=C

Canonical_SMILES C=CCOc1ccc(cc1)/C=C(/C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N(C)C)C

InChI 1/C25H30N6O5/c1-5-10-35-17-8-6-16(7-9-17)11-15(2)24(34)29-19-18(12-32)36-25(21(19)33)31-14-28-20-22(30(3)4)26-13-27-23(20)31/h5-9,11,13-14,18-19,21,25,32-33H,1,10,12H2,2-4H3,(H,29,34)/f/h29H

InChI_3D 1S/C25H31N6O5/c1-5-10-35-17-8-6-16(7-9-17)11-15(2)24(34)29-19-18(12-32)36-25(21(19)33)31-14-28-20-22(30(3)4)26-13-27-23(20)31/h5-9,11,13-14,18-19,21,25,28,32-33H,1,10,12H2,2-4H3,(H,29,34)/b15-11+/t18-,19-,21-,25-/m1/s1

AuxInfo 1/5/N:12,21,22,23,14,1,2,3,4,24,13,25,6,5,15,7,9,19,17,8,18,11,10,16,20,28,27,26,30,31,29,35,34,32,36,33/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;s7;d12;w13;s15;;s17;s17;s18;s15;;;s14;s19;s5s8;d6s10;s6d11;d5s10s20;s16s17;s11s22s23;d16;s19s20;s18;s25;s9s24;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;s34;s35;/rC:6.3077,-8.6168,0;7.3273,-7.2131,0;7.121,-9.2076,0;8.1407,-7.8038,0;2.4178,-1.0115,0;-.868,-1.5137,0;6.415,-7.6226,0;.868,-.5079,0;8.0416,-8.804,0;.868,-1.515,0;;9.4511,-11.9685,0;4.9991,-6.5942,0;8.642,-11.3808,0;5.1035,-5.5996,0;4.2944,-5.012,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;6.017,-5.1928,0;.866,1.5,0;-.866,1.5,0;8.7463,-10.3862,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;3.3809,-5.4188,0;0,1,0;4.3988,-4.0174,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;8.8507,-9.3917,0;5.8507,-8.8196,0;7.3788,-6.7157,0;7.0674,-9.7047,0;8.5968,-7.599,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;9.3989,-12.4657,0;9.9078,-11.765,0;4.5423,-6.7976,0;8.1852,-11.5842,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;5.8135,-4.736,0;6.2204,-5.6495,0;6.4737,-4.9893,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;9.2436,-10.4384,0;8.2491,-10.3341,0;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;3.9988,-2.1204,0;-1.9728,-3.7894,0;

Duplicates CHEMBL100882_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100882_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100882_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100882_s0.sdf

Formula	C₂₅H₃₀N₆O₅
MW	494.55
InChIKey	QLXTUJBAXOWFSW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.5
logP	1.9011
PSA	137.76
MR	134.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.90415
PM7_Total_Energy_ev	-6066.64127
PM7_Electronic_Energy_ev	-53827.26182
PM7_Dipole_Debye	4.17321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	514.16
PM7_COSMO_Volue_cubic_ang	589.23
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.399863033873343
OPENEYE_Name	(~{E})-3-(4-allyloxyphenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-ium-7-id-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-2-methyl-prop-2-enamide
SMILES	c1cc(ccc1C=C(C(=O)NC2C(C(OC2CO)[n+]3c[n-]c4c3ncnc4N(C)C)O)C)OCC=C
Canonical_SMILES	C=CCOc1ccc(cc1)/C=C(/C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N(C)C)C
InChI	1/C25H30N6O5/c1-5-10-35-17-8-6-16(7-9-17)11-15(2)24(34)29-19-18(12-32)36-25(21(19)33)31-14-28-20-22(30(3)4)26-13-27-23(20)31/h5-9,11,13-14,18-19,21,25,32-33H,1,10,12H2,2-4H3,(H,29,34)/f/h29H
InChI_3D	1S/C25H31N6O5/c1-5-10-35-17-8-6-16(7-9-17)11-15(2)24(34)29-19-18(12-32)36-25(21(19)33)31-14-28-20-22(30(3)4)26-13-27-23(20)31/h5-9,11,13-14,18-19,21,25,28,32-33H,1,10,12H2,2-4H3,(H,29,34)/b15-11+/t18-,19-,21-,25-/m1/s1
AuxInfo	1/5/N:12,21,22,23,14,1,2,3,4,24,13,25,6,5,15,7,9,19,17,8,18,11,10,16,20,28,27,26,30,31,29,35,34,32,36,33/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;s7;d12;w13;s15;;s17;s17;s18;s15;;;s14;s19;s5s8;d6s10;s6d11;d5s10s20;s16s17;s11s22s23;d16;s19s20;s18;s25;s9s24;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;s34;s35;/rC:6.3077,-8.6168,0;7.3273,-7.2131,0;7.121,-9.2076,0;8.1407,-7.8038,0;2.4178,-1.0115,0;-.868,-1.5137,0;6.415,-7.6226,0;.868,-.5079,0;8.0416,-8.804,0;.868,-1.515,0;;9.4511,-11.9685,0;4.9991,-6.5942,0;8.642,-11.3808,0;5.1035,-5.5996,0;4.2944,-5.012,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;6.017,-5.1928,0;.866,1.5,0;-.866,1.5,0;8.7463,-10.3862,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;3.3809,-5.4188,0;0,1,0;4.3988,-4.0174,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;8.8507,-9.3917,0;5.8507,-8.8196,0;7.3788,-6.7157,0;7.0674,-9.7047,0;8.5968,-7.599,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;9.3989,-12.4657,0;9.9078,-11.765,0;4.5423,-6.7976,0;8.1852,-11.5842,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;5.8135,-4.736,0;6.2204,-5.6495,0;6.4737,-4.9893,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;9.2436,-10.4384,0;8.2491,-10.3341,0;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;3.9988,-2.1204,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL100882_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100882_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100882_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100882_s0.sdf