CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42839_p7 (13177)

Formula C₁₂H₁₉N₆O₃

MW 295.32

InChIKey RYSMHWILUNYBFW-LZUOLQFSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP -2.2466

PSA 124.17

MR 75.2797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.66378

PM7_Total_Energy_ev -3725.44278

PM7_Electronic_Energy_ev -27460.83474

PM7_Dipole_Debye 15.26503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -4.168

PM7_COSMO_Area_square_ang 301.11

PM7_COSMO_Volue_cubic_ang 336.07

PM7_Electron_Affinity_ev 4.168

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 6.71

PM7_Global_Hardness_ev 3.355

PM7_Global_Softness_ev 0.29806259314456035

PM7_Chemical_Potential_ev -7.523

PM7_Electronigativity_ev 7.523

PM7_Back_Donation_Energy_ev -0.83875

PM7_Electrophilicity_ev 8.434505067064084

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

SMILES c1nc2c(c(n1)N(C)C)ncn2C3C(C(C(O3)CO)[NH3+])O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1[NH3+])O)n1cnc2c1ncnc2N(C)C

InChI 1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/p+1/fC12H19N6O3/h13H/q+1

InChI_3D 1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/p+1/t6-,7-,9-,12-/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,8,6,3,7,5,4,9,17,14,13,15,18,16,21,20,19/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s6;s5s10s11;s8s9;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s17;s17;s20;s21;s17;/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;3.3809,-5.4188,0;0,1,0;1.1523,-2.9869,0;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;3.6747,-5.0143,0;3.0871,-5.8234,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;3.7854,-5.7127,0;

Duplicates ChEBI42839_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p7.sdf

Formula	C₁₂H₁₉N₆O₃
MW	295.32
InChIKey	RYSMHWILUNYBFW-LZUOLQFSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	-2.2466
PSA	124.17
MR	75.2797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.66378
PM7_Total_Energy_ev	-3725.44278
PM7_Electronic_Energy_ev	-27460.83474
PM7_Dipole_Debye	15.26503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-4.168
PM7_COSMO_Area_square_ang	301.11
PM7_COSMO_Volue_cubic_ang	336.07
PM7_Electron_Affinity_ev	4.168
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	6.71
PM7_Global_Hardness_ev	3.355
PM7_Global_Softness_ev	0.29806259314456035
PM7_Chemical_Potential_ev	-7.523
PM7_Electronigativity_ev	7.523
PM7_Back_Donation_Energy_ev	-0.83875
PM7_Electrophilicity_ev	8.434505067064084
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]ammonium
SMILES	c1nc2c(c(n1)N(C)C)ncn2C3C(C(C(O3)CO)[NH3+])O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1[NH3+])O)n1cnc2c1ncnc2N(C)C
InChI	1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/p+1/fC12H19N6O3/h13H/q+1
InChI_3D	1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/p+1/t6-,7-,9-,12-/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,8,6,3,7,5,4,9,17,14,13,15,18,16,21,20,19/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s6;s5s10s11;s8s9;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s17;s17;s20;s21;s17;/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;3.3809,-5.4188,0;0,1,0;1.1523,-2.9869,0;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;3.6747,-5.0143,0;3.0871,-5.8234,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;3.7854,-5.7127,0;
Duplicates	ChEBI42839_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p7.sdf