CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197340_t0 (2540210)

Formula C₁₂H₁₃N₇O₄

MW 319.28

InChIKey ZFZBSQXGUJYUCN-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.87

logP -1.708

PSA 165.95

MR 73.7108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.16864

PM7_Total_Energy_ev -4130.37551

PM7_Electronic_Energy_ev -29278.73897

PM7_Dipole_Debye 4.25226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -2.032

PM7_COSMO_Area_square_ang 300.25

PM7_COSMO_Volue_cubic_ang 334.01

PM7_Electron_Affinity_ev 2.032

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -5.9145

PM7_Electronigativity_ev 5.9145

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 4.504998100450741

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(1~{H}-triazol-5-yl)-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol

SMILES c1c([nH]nn1)c2c3c(c(n[nH]3)C4C(C(C(O4)CO)O)O)ncn2

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2c1cnn[nH]1

InChI 1/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/f/h16-17H

InChI_3D 1S/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/t5-,10-,11-,12+/m1/s1

AuxInfo 1/1/N:1,12,2,6,11,5,3,4,7,10,9,8,15,14,13,19,18,16,17,23,22,21,20/F:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:;;d3;s4;d1s5;s3;s7;s8;s9;s10;s11;s1;d2s3;s2d5;d7;d13;s4s16;s6s17;s8s11;s9;s10;s12;s1;s2;s8;s9;s10;s11;s12;s12;s18;s19;s21;s22;s23;/rC:.8107,1.5853,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;;0,1,0;1.8258,-1.8263,0;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;.5017,2.5379,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;-.4999,2.5407,0;1.8258,-.1969,0;-.8111,1.5856,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;1.286,1.43,0;-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;-1.2865,1.4305,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates CHEMBL5197340_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t0.sdf

Formula	C₁₂H₁₃N₇O₄
MW	319.28
InChIKey	ZFZBSQXGUJYUCN-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.87
logP	-1.708
PSA	165.95
MR	73.7108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.16864
PM7_Total_Energy_ev	-4130.37551
PM7_Electronic_Energy_ev	-29278.73897
PM7_Dipole_Debye	4.25226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-2.032
PM7_COSMO_Area_square_ang	300.25
PM7_COSMO_Volue_cubic_ang	334.01
PM7_Electron_Affinity_ev	2.032
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-5.9145
PM7_Electronigativity_ev	5.9145
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	4.504998100450741
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(1~{H}-triazol-5-yl)-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol
SMILES	c1c([nH]nn1)c2c3c(c(n[nH]3)C4C(C(C(O4)CO)O)O)ncn2
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2c1cnn[nH]1
InChI	1/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/f/h16-17H
InChI_3D	1S/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/t5-,10-,11-,12+/m1/s1
AuxInfo	1/1/N:1,12,2,6,11,5,3,4,7,10,9,8,15,14,13,19,18,16,17,23,22,21,20/F:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:;;d3;s4;d1s5;s3;s7;s8;s9;s10;s11;s1;d2s3;s2d5;d7;d13;s4s16;s6s17;s8s11;s9;s10;s12;s1;s2;s8;s9;s10;s11;s12;s12;s18;s19;s21;s22;s23;/rC:.8107,1.5853,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;;0,1,0;1.8258,-1.8263,0;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;.5017,2.5379,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;-.4999,2.5407,0;1.8258,-.1969,0;-.8111,1.5856,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;1.286,1.43,0;-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;-1.2865,1.4305,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	CHEMBL5197340_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t0.sdf