CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20833 (7282)

Formula C₁₅H₂₁N₅O₅

MW 351.36

InChIKey GOSWTRUMMSCNCW-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP -1.1387

PSA 145.78

MR 87.4909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.3568

PM7_Total_Energy_ev -4531.65347

PM7_Electronic_Energy_ev -34380.51421

PM7_Dipole_Debye 5.14735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 356.4

PM7_COSMO_Volue_cubic_ang 399.37

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.5568821564885496

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(~{Z})-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)NCC=C(C)CO)ncn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC/C(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)/C

InChI 1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/f/h16H

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

AuxInfo 1/1/N:12,6,13,14,15,1,2,7,10,3,8,9,5,4,11,20,17,16,18,19,24,25,22,23,21/F:m/rA:46cCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s8;s9;s7;s6;s7;s10;d1s4;s1d5;d2s3;s2s4s11;s5s13;s10s11;s8;s9;s14;s15;s1;s2;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s22;s23;s24;s25;/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;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;0,4,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-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;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;0,4.5,0;-1.9728,-3.7894,0;

Duplicates ChEBI20833;ChEBI20838;ChEBI71693

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20833.sdf

Formula	C₁₅H₂₁N₅O₅
MW	351.36
InChIKey	GOSWTRUMMSCNCW-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	-1.1387
PSA	145.78
MR	87.4909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.3568
PM7_Total_Energy_ev	-4531.65347
PM7_Electronic_Energy_ev	-34380.51421
PM7_Dipole_Debye	5.14735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	356.4
PM7_COSMO_Volue_cubic_ang	399.37
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.5568821564885496
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(~{Z})-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)NCC=C(C)CO)ncn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC/C(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)/C
InChI	1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1
AuxInfo	1/1/N:12,6,13,14,15,1,2,7,10,3,8,9,5,4,11,20,17,16,18,19,24,25,22,23,21/F:m/rA:46cCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s8;s9;s7;s6;s7;s10;d1s4;s1d5;d2s3;s2s4s11;s5s13;s10s11;s8;s9;s14;s15;s1;s2;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s22;s23;s24;s25;/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;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;0,4,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-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;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;0,4.5,0;-1.9728,-3.7894,0;
Duplicates	ChEBI20833;ChEBI20838;ChEBI71693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20833.sdf