CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28284 (8131)

Formula C₁₂H₁₇N₅O₄

MW 295.3

InChIKey WVGPGNPCZPYCLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -1.4962

PSA 116.76

MR 72.4764

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.45581

PM7_Total_Energy_ev -3814.04471

PM7_Electronic_Energy_ev -27360.27514

PM7_Dipole_Debye 4.23844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 293.38

PM7_COSMO_Volue_cubic_ang 327.33

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.443685970785149

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

SMILES c1nc2c(c(n1)N(C)C)ncn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N(C)C

InChI 1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3

InChI_3D 1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1

AuxInfo 1/0/N:10,11,12,1,2,8,3,6,7,5,4,9,14,13,15,17,16,21,19,20,18/E:(1,2)/rA:38cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10s11;s8s9;s6;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;-.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;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;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;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates ChEBI28284

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28284.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28284.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28284.sdf

Formula	C₁₂H₁₇N₅O₄
MW	295.3
InChIKey	WVGPGNPCZPYCLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-1.4962
PSA	116.76
MR	72.4764
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.45581
PM7_Total_Energy_ev	-3814.04471
PM7_Electronic_Energy_ev	-27360.27514
PM7_Dipole_Debye	4.23844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	293.38
PM7_COSMO_Volue_cubic_ang	327.33
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.443685970785149
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N(C)C)ncn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N(C)C
InChI	1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
InChI_3D	1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
AuxInfo	1/0/N:10,11,12,1,2,8,3,6,7,5,4,9,14,13,15,17,16,21,19,20,18/E:(1,2)/rA:38cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10s11;s8s9;s6;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;-.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;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;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;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	ChEBI28284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28284.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28284.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28284.sdf