CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27427_t1 (7595)

Formula C₁₀H₁₀N₄O₅

MW 266.21

InChIKey UXDAQDIRNNXQHZ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 4

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 -1.94

logP -2.0623

PSA 130.33

MR 60.1333

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.61683

PM7_Total_Energy_ev -3582.87312

PM7_Electronic_Energy_ev -23014.24662

PM7_Dipole_Debye 6.36541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 246.09

PM7_COSMO_Volue_cubic_ang 274.2

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 3.270029348458406

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-carbaldehyde

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

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

InChI 1/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/f/h12H

InChI_3D 1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:6,1,2,7,3,8,9,4,5,10,11,12,13,14,15,18,19,17,16/F:m/rA:29cCCCCCCCCCCNNNNOOOOOHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1s5;d2s3;s2s4s10;d6;s7s10;d5;s8;s9;s1;s2;s6;s7;s8;s9;s10;s12;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.0735,-3.7767,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.5938,-4.5215,0;1.1523,-2.9869,0;0,1,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.0822,-3.3015,0;.8978,-4.4578,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI27427_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27427_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27427_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27427_t1.sdf

Formula	C₁₀H₁₀N₄O₅
MW	266.21
InChIKey	UXDAQDIRNNXQHZ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	4
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	-1.94
logP	-2.0623
PSA	130.33
MR	60.1333
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.61683
PM7_Total_Energy_ev	-3582.87312
PM7_Electronic_Energy_ev	-23014.24662
PM7_Dipole_Debye	6.36541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	246.09
PM7_COSMO_Volue_cubic_ang	274.2
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	3.270029348458406
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-carbaldehyde
SMILES	c1nc2c(c(=O)[nH]1)ncn2C3C(C(C(O3)C=O)O)O
Canonical_SMILES	O=C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O
InChI	1/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/f/h12H
InChI_3D	1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:6,1,2,7,3,8,9,4,5,10,11,12,13,14,15,18,19,17,16/F:m/rA:29cCCCCCCCCCCNNNNOOOOOHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1s5;d2s3;s2s4s10;d6;s7s10;d5;s8;s9;s1;s2;s6;s7;s8;s9;s10;s12;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.0735,-3.7767,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.5938,-4.5215,0;1.1523,-2.9869,0;0,1,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.0822,-3.3015,0;.8978,-4.4578,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI27427_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27427_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27427_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27427_t1.sdf