CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42839_p0 (13176)

Formula C₁₂H₁₈N₆O₃

MW 294.31

InChIKey RYSMHWILUNYBFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP -0.8295

PSA 122.55

MR 74.022

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.95381

PM7_Total_Energy_ev -3718.61181

PM7_Electronic_Energy_ev -26964.85091

PM7_Dipole_Debye 2.77906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 300.7

PM7_COSMO_Volue_cubic_ang 335.09

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.4035646887159534

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

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

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

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/t6-,7-,9-,12-/m1/s1

AuxInfo 1/0/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)/rA:39cCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/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;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;.866,1.5,0;-.866,1.5,0;-.4288,-4.3359,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.6126,-6.1321,0;0,1,0;1.384,-3.7002,0;4.2825,-3.331,0;-1.4074,-4.1303,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9464,-5.5365,0;3.2007,-4.7303,0;1.1296,-5.1711,0;2.8234,-3.2876,0;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;-.5315,-4.8252,0;-.326,-3.8465,0;4.0694,-5.9287,0;3.5604,-6.6294,0;4.7391,-3.5346,0;-1.7411,-4.5027,0;

Duplicates ChEBI42839_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p0.sdf

Formula	C₁₂H₁₈N₆O₃
MW	294.31
InChIKey	RYSMHWILUNYBFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	-0.8295
PSA	122.55
MR	74.022
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.95381
PM7_Total_Energy_ev	-3718.61181
PM7_Electronic_Energy_ev	-26964.85091
PM7_Dipole_Debye	2.77906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	300.7
PM7_COSMO_Volue_cubic_ang	335.09
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.4035646887159534
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)N(C)C)ncn2C3C(C(C(O3)CO)N)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1N)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
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/t6-,7-,9-,12-/m1/s1
AuxInfo	1/0/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)/rA:39cCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/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;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;.866,1.5,0;-.866,1.5,0;-.4288,-4.3359,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.6126,-6.1321,0;0,1,0;1.384,-3.7002,0;4.2825,-3.331,0;-1.4074,-4.1303,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9464,-5.5365,0;3.2007,-4.7303,0;1.1296,-5.1711,0;2.8234,-3.2876,0;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;-.5315,-4.8252,0;-.326,-3.8465,0;4.0694,-5.9287,0;3.5604,-6.6294,0;4.7391,-3.5346,0;-1.7411,-4.5027,0;
Duplicates	ChEBI42839_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42839_p0.sdf