CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17596_t1 (6490)

Formula C₁₀H₁₂N₄O₅

MW 268.23

InChIKey UGQMRVRMYYASKQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP -2.2689

PSA 133.49

MR 61.0951

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.74246

PM7_Total_Energy_ev -3610.10666

PM7_Electronic_Energy_ev -23538.87039

PM7_Dipole_Debye 5.74944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 254.85

PM7_COSMO_Volue_cubic_ang 282.32

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 3.2451880510440834

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

SMILES c1nc2c(c(=O)[nH]1)ncn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O

InChI 1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/f/h12H

InChI_3D 1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,4,5,9,11,12,13,14,19,17,18,16,15/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1s5;d2s3;s2s4s9;s8s9;d5;s6;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s12;s17;s18;s19;/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;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.1523,-2.9869,0;0,1,0;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;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates ChEBI17596_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17596_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17596_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17596_t1.sdf

Formula	C₁₀H₁₂N₄O₅
MW	268.23
InChIKey	UGQMRVRMYYASKQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	-2.2689
PSA	133.49
MR	61.0951
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.74246
PM7_Total_Energy_ev	-3610.10666
PM7_Electronic_Energy_ev	-23538.87039
PM7_Dipole_Debye	5.74944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	254.85
PM7_COSMO_Volue_cubic_ang	282.32
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	3.2451880510440834
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(c(=O)[nH]1)ncn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O
InChI	1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/f/h12H
InChI_3D	1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,4,5,9,11,12,13,14,19,17,18,16,15/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1s5;d2s3;s2s4s9;s8s9;d5;s6;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s12;s17;s18;s19;/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;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.1523,-2.9869,0;0,1,0;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;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	ChEBI17596_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17596_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17596_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17596_t1.sdf