CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42654_t0 (13156)

Formula C₁₀H₁₂N₄O₅

MW 268.23

InChIKey MTCJZZBQNCXKAP-YWZGMMCPNA-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 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -2.1998

PSA 144.35

MR 61.1598

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.28895

PM7_Total_Energy_ev -3609.88809

PM7_Electronic_Energy_ev -23640.70735

PM7_Dipole_Debye 6.30398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 250.1

PM7_COSMO_Volue_cubic_ang 278.77

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 3.049163927285399

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,4-dihydropyrazolo[4,5-d]pyrimidin-7-one

SMILES c12c(c(=O)nc[nH]1)[nH]nc2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1[nH]cnc2=O

InChI 1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/f/h11,14H

InChI_3D 1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1

AuxInfo 1/1/N:10,4,9,1,3,2,8,7,6,5,14,12,11,13,19,18,17,15,16/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;s7;s8;s9;d3;d4s5;s2s11;s1s4;d5;s6s9;s7;s8;s10;s4;s6;s7;s8;s9;s10;s10;s13;s14;s17;s18;s19;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-.0003,-2.5116,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates ChEBI42654_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t0.sdf

Formula	C₁₀H₁₂N₄O₅
MW	268.23
InChIKey	MTCJZZBQNCXKAP-YWZGMMCPNA-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	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-2.1998
PSA	144.35
MR	61.1598
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.28895
PM7_Total_Energy_ev	-3609.88809
PM7_Electronic_Energy_ev	-23640.70735
PM7_Dipole_Debye	6.30398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	250.1
PM7_COSMO_Volue_cubic_ang	278.77
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	3.049163927285399
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,4-dihydropyrazolo[4,5-d]pyrimidin-7-one
SMILES	c12c(c(=O)nc[nH]1)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1[nH]cnc2=O
InChI	1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/f/h11,14H
InChI_3D	1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
AuxInfo	1/1/N:10,4,9,1,3,2,8,7,6,5,14,12,11,13,19,18,17,15,16/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;s7;s8;s9;d3;d4s5;s2s11;s1s4;d5;s6s9;s7;s8;s10;s4;s6;s7;s8;s9;s10;s10;s13;s14;s17;s18;s19;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-.0003,-2.5116,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	ChEBI42654_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t0.sdf