CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19065 (7078)

Formula C₁₁H₁₄N₄O₅

MW 282.26

InChIKey WJNGQIYEQLPJMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP -2.2585

PSA 122.63

MR 65.9964

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.81912

PM7_Total_Energy_ev -3760.06614

PM7_Electronic_Energy_ev -25492.46605

PM7_Dipole_Debye 5.41767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 272.09

PM7_COSMO_Volue_cubic_ang 304.6

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.7649437550972853

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

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)ncn(c2=O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncn(c2=O)C

InChI 1/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3

InChI_3D 1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

AuxInfo 1/0/N:10,11,4,1,8,2,6,7,3,5,9,12,13,15,14,20,18,19,16,17/rA:34cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;s1s3s9;s4s5s10;d5;s8s9;s6;s7;s11;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s18;s19;s20;/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;-1.7355,-.0104,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates ChEBI19065

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19065.sdf

Formula	C₁₁H₁₄N₄O₅
MW	282.26
InChIKey	WJNGQIYEQLPJMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	-2.2585
PSA	122.63
MR	65.9964
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.81912
PM7_Total_Energy_ev	-3760.06614
PM7_Electronic_Energy_ev	-25492.46605
PM7_Dipole_Debye	5.41767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	272.09
PM7_COSMO_Volue_cubic_ang	304.6
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.7649437550972853
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)ncn(c2=O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncn(c2=O)C
InChI	1/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3
InChI_3D	1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
AuxInfo	1/0/N:10,11,4,1,8,2,6,7,3,5,9,12,13,15,14,20,18,19,16,17/rA:34cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;s1s3s9;s4s5s10;d5;s8s9;s6;s7;s11;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s18;s19;s20;/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;-1.7355,-.0104,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	ChEBI19065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19065.sdf