CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7417 (3295)

Formula C₁₁H₁₅N₅O₃

MW 265.27

InChIKey DYSDOYRQWBDGQQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.4183

PSA 105.32

MR 66.4133

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.42611

PM7_Total_Energy_ev -3369.42016

PM7_Electronic_Energy_ev -22663.53753

PM7_Dipole_Debye 4.40723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 273.71

PM7_COSMO_Volue_cubic_ang 298.21

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.376646688820318

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

SMILES c1nc2c(c(n1)NC)ncn2C3CC(C(O3)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC

InChI 1/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:10,6,11,1,2,7,8,9,3,5,4,16,13,12,14,15,19,18,17/F:m/rA:34cCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10;s8s9;s7;s11;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;.866,1.5,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates ChEBI7417

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7417.sdf

Formula	C₁₁H₁₅N₅O₃
MW	265.27
InChIKey	DYSDOYRQWBDGQQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.4183
PSA	105.32
MR	66.4133
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.42611
PM7_Total_Energy_ev	-3369.42016
PM7_Electronic_Energy_ev	-22663.53753
PM7_Dipole_Debye	4.40723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	273.71
PM7_COSMO_Volue_cubic_ang	298.21
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.376646688820318
OPENEYE_Name	(2~{R},3~{S},5~{R})-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)NC)ncn2C3CC(C(O3)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC
InChI	1/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:10,6,11,1,2,7,8,9,3,5,4,16,13,12,14,15,19,18,17/F:m/rA:34cCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10;s8s9;s7;s11;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;.866,1.5,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	ChEBI7417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7417.sdf