CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29043_t0 (8562)

Formula C₁₆H₂₃N₅O₆

MW 381.39

InChIKey UUPDCCPAOMDMPT-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.64

logP -1.3994

PSA 165.87

MR 93.2886

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.05318

PM7_Total_Energy_ev -4977.24847

PM7_Electronic_Energy_ev -42678.64556

PM7_Dipole_Debye 4.40069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 345.09

PM7_COSMO_Volue_cubic_ang 439.86

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.4943184630026174

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(~{Z})-2-methyl-4-(9~{H}-purin-6-ylamino)but-2-enoxy]tetrahydropyran-3,4,5-triol

SMILES c1nc2c(c(n1)NCC=C(C)COC3C(C(C(C(O3)CO)O)O)O)nc[nH]2

Canonical_SMILES OC[C@H]1O[C@@H](OC/C(=CCNc2ncnc3c2nc[nH]3)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/f/h17,19H

InChI_3D 1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1

AuxInfo 1/1/N:13,6,14,16,15,2,1,7,11,3,9,8,10,5,4,12,21,19,20,18,17,26,24,23,25,27,22/F:m/rA:50cCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s8;s9;s10;s7;s6;s7;s11;d1s4;s1d5;d2s3;s2s4;s5s14;s11s12;s8;s9;s10;s16;s12s15;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s23;s24;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;2.4941,5.0999,0;2.8426,4.1626,0;1.5091,5.2726,0;2.1995,3.39,0;.866,4.5,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;1.8649,2.4476,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.2079,3.5548,0;2.4889,6.8499,0;4.353,5.0464,0;-.009,6.1431,0;1.5303,1.5053,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;2.9861,5.1892,0;3.1659,3.7811,0;1.6792,5.7428,0;2.634,3.1426,0;.5439,4.8824,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-.616,1.933,0;-1.116,1.067,0;-1.116,3.933,0;-.616,3.067,0;2.3361,2.2803,0;1.3937,2.615,0;1.9803,-2.3018,0;.433,1.25,0;2.9212,7.1012,0;4.7874,4.799,0;-.0105,6.6431,0;1.8547,1.1248,0;

Duplicates ChEBI29043_t0;ChEBI38266_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29043_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29043_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29043_t0.sdf

Formula	C₁₆H₂₃N₅O₆
MW	381.39
InChIKey	UUPDCCPAOMDMPT-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.64
logP	-1.3994
PSA	165.87
MR	93.2886
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.05318
PM7_Total_Energy_ev	-4977.24847
PM7_Electronic_Energy_ev	-42678.64556
PM7_Dipole_Debye	4.40069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	345.09
PM7_COSMO_Volue_cubic_ang	439.86
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.4943184630026174
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(~{Z})-2-methyl-4-(9~{H}-purin-6-ylamino)but-2-enoxy]tetrahydropyran-3,4,5-triol
SMILES	c1nc2c(c(n1)NCC=C(C)COC3C(C(C(C(O3)CO)O)O)O)nc[nH]2
Canonical_SMILES	OC[C@H]1O[C@@H](OC/C(=CCNc2ncnc3c2nc[nH]3)/C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/f/h17,19H
InChI_3D	1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1
AuxInfo	1/1/N:13,6,14,16,15,2,1,7,11,3,9,8,10,5,4,12,21,19,20,18,17,26,24,23,25,27,22/F:m/rA:50cCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s8;s9;s10;s7;s6;s7;s11;d1s4;s1d5;d2s3;s2s4;s5s14;s11s12;s8;s9;s10;s16;s12s15;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s23;s24;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;2.4941,5.0999,0;2.8426,4.1626,0;1.5091,5.2726,0;2.1995,3.39,0;.866,4.5,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;1.8649,2.4476,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.2079,3.5548,0;2.4889,6.8499,0;4.353,5.0464,0;-.009,6.1431,0;1.5303,1.5053,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;2.9861,5.1892,0;3.1659,3.7811,0;1.6792,5.7428,0;2.634,3.1426,0;.5439,4.8824,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-.616,1.933,0;-1.116,1.067,0;-1.116,3.933,0;-.616,3.067,0;2.3361,2.2803,0;1.3937,2.615,0;1.9803,-2.3018,0;.433,1.25,0;2.9212,7.1012,0;4.7874,4.799,0;-.0105,6.6431,0;1.8547,1.1248,0;
Duplicates	ChEBI29043_t0;ChEBI38266_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29043_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29043_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29043_t0.sdf