CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17438_t1 (6379)

Formula C₁₅H₂₁N₅O₅

MW 351.36

InChIKey BTXBYCHDVZGXMF-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP -0.7603

PSA 145.64

MR 87.3198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.20523

PM7_Total_Energy_ev -4531.62934

PM7_Electronic_Energy_ev -35821.14847

PM7_Dipole_Debye 10.70098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 337.64

PM7_COSMO_Volue_cubic_ang 407.67

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.474831834319527

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[(~{Z})-2-methyl-4-(7~{H}-purin-6-ylamino)but-2-enoxy]tetrahydropyran-3,4,5-triol

SMILES c1nc2c(c(n1)NCC=C(C)COC3C(C(C(CO3)O)O)O)[nH]cn2

Canonical_SMILES C/C(=C/CNc1ncnc2c1[nH]cn2)/CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/f/h16-17H

InChI_3D 1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1

AuxInfo 1/1/N:13,6,14,15,8,2,1,7,9,3,10,11,5,4,12,20,18,19,17,16,22,23,24,25,21/F:m/rA:46cCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s9;s10;s11;s7;s6;s7;d1s4;s1d5;s2s3;d2s4;s5s14;s8s12;s9;s10;s11;s12s15;s1;s2;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s18;s20;s22;s23;s24;/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;2.1995,3.39,0;2.8426,4.1626,0;2.4941,5.0999,0;1.5091,5.2726,0;.866,4.5,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.2079,3.5548,0;4.353,5.0464,0;2.4889,6.8499,0;-.009,6.1431,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;2.634,3.1426,0;2.0322,2.9188,0;3.1659,3.7811,0;2.9861,5.1892,0;1.6792,5.7428,0;.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;1.9803,.2786,0;.433,1.25,0;4.7874,4.799,0;2.9212,7.1012,0;-.0105,6.6431,0;

Duplicates ChEBI17438_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17438_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17438_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17438_t1.sdf

Formula	C₁₅H₂₁N₅O₅
MW	351.36
InChIKey	BTXBYCHDVZGXMF-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	-0.7603
PSA	145.64
MR	87.3198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.20523
PM7_Total_Energy_ev	-4531.62934
PM7_Electronic_Energy_ev	-35821.14847
PM7_Dipole_Debye	10.70098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	337.64
PM7_COSMO_Volue_cubic_ang	407.67
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.474831834319527
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[(~{Z})-2-methyl-4-(7~{H}-purin-6-ylamino)but-2-enoxy]tetrahydropyran-3,4,5-triol
SMILES	c1nc2c(c(n1)NCC=C(C)COC3C(C(C(CO3)O)O)O)[nH]cn2
Canonical_SMILES	C/C(=C/CNc1ncnc2c1[nH]cn2)/CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/f/h16-17H
InChI_3D	1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1
AuxInfo	1/1/N:13,6,14,15,8,2,1,7,9,3,10,11,5,4,12,20,18,19,17,16,22,23,24,25,21/F:m/rA:46cCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s9;s10;s11;s7;s6;s7;d1s4;s1d5;s2s3;d2s4;s5s14;s8s12;s9;s10;s11;s12s15;s1;s2;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s18;s20;s22;s23;s24;/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;2.1995,3.39,0;2.8426,4.1626,0;2.4941,5.0999,0;1.5091,5.2726,0;.866,4.5,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.2079,3.5548,0;4.353,5.0464,0;2.4889,6.8499,0;-.009,6.1431,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;2.634,3.1426,0;2.0322,2.9188,0;3.1659,3.7811,0;2.9861,5.1892,0;1.6792,5.7428,0;.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;1.9803,.2786,0;.433,1.25,0;4.7874,4.799,0;2.9212,7.1012,0;-.0105,6.6431,0;
Duplicates	ChEBI17438_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17438_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17438_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17438_t1.sdf