CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19289 (7103)

Formula C₁₂H₁₇N₅O₅

MW 311.3

InChIKey RSPURTUNRHNVGF-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -2.2029

PSA 136.73

MR 75.3021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.25292

PM7_Total_Energy_ev -4109.37131

PM7_Electronic_Energy_ev -29983.72016

PM7_Dipole_Debye 8.29133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 300.36

PM7_COSMO_Volue_cubic_ang 340.78

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.408926116939762

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(dimethylamino)-1~{H}-purin-6-one

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc([nH]c2=O)N(C)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc([nH]c2=O)N(C)C

InChI 1/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/f/h15H

InChI_3D 1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,12,1,8,2,6,7,3,4,9,5,13,14,16,17,15,22,20,21,18,19/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;;s8;d1s2;s3d5;s1s3s9;s4s5;s5s10s11;d4;s8s9;s6;s7;s12;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-3.0334,-1.2667,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates ChEBI19289

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19289.sdf

Formula	C₁₂H₁₇N₅O₅
MW	311.3
InChIKey	RSPURTUNRHNVGF-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-2.2029
PSA	136.73
MR	75.3021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.25292
PM7_Total_Energy_ev	-4109.37131
PM7_Electronic_Energy_ev	-29983.72016
PM7_Dipole_Debye	8.29133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	300.36
PM7_COSMO_Volue_cubic_ang	340.78
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.408926116939762
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(dimethylamino)-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc([nH]c2=O)N(C)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc([nH]c2=O)N(C)C
InChI	1/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/f/h15H
InChI_3D	1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,12,1,8,2,6,7,3,4,9,5,13,14,16,17,15,22,20,21,18,19/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;;s8;d1s2;s3d5;s1s3s9;s4s5;s5s10s11;d4;s8s9;s6;s7;s12;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-3.0334,-1.2667,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	ChEBI19289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19289.sdf