CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194606_t0 (2537226)

Formula C₁₂H₁₃N₇O₄

MW 319.28

InChIKey LQGBNPCFOHPDNT-GPQMBLKYNA-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 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.7

logP -1.9124

PSA 155.09

MR 73.2511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.15217

PM7_Total_Energy_ev -4129.64381

PM7_Electronic_Energy_ev -29486.75013

PM7_Dipole_Debye 3.28813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -1.97

PM7_COSMO_Area_square_ang 300.57

PM7_COSMO_Volue_cubic_ang 334.64

PM7_Electron_Affinity_ev 1.97

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -5.799

PM7_Electronigativity_ev 5.799

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 4.391277226429877

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

SMILES c1cnn(n1)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]c2c1ncnc2n1nccn1

InChI 1/C12H13N7O4/c20-3-5-9(21)10(22)11(23-5)7-6-8(18-17-7)12(14-4-13-6)19-15-1-2-16-19/h1-2,4-5,9-11,20-22H,3H2,(H,17,18)/f/h18H

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

AuxInfo 1/1/N:1,2,12,3,11,4,6,5,10,9,8,7,15,16,13,14,17,18,19,23,22,21,20/E:(1,2)(15,16)/F:m/E:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:s1;;;d4;s4;s5;s6;s8;s9;s10;s11;d1;d2;d3s4;s3d7;d6;s5s17;s7s13s14;s8s11;s9;s10;s12;s1;s2;s3;s8;s9;s10;s11;s12;s12;s18;s21;s22;s23;/rC:-.5015,2.5424,0;.4984,2.5412,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;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;-.8097,1.5895,0;.8121,1.5913,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-.7955,2.9469,0;.7915,2.9463,0;-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;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates CHEMBL5194606_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t0.sdf

Formula	C₁₂H₁₃N₇O₄
MW	319.28
InChIKey	LQGBNPCFOHPDNT-GPQMBLKYNA-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	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.7
logP	-1.9124
PSA	155.09
MR	73.2511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.15217
PM7_Total_Energy_ev	-4129.64381
PM7_Electronic_Energy_ev	-29486.75013
PM7_Dipole_Debye	3.28813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-1.97
PM7_COSMO_Area_square_ang	300.57
PM7_COSMO_Volue_cubic_ang	334.64
PM7_Electron_Affinity_ev	1.97
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-5.799
PM7_Electronigativity_ev	5.799
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	4.391277226429877
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(triazol-2-yl)-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol
SMILES	c1cnn(n1)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]c2c1ncnc2n1nccn1
InChI	1/C12H13N7O4/c20-3-5-9(21)10(22)11(23-5)7-6-8(18-17-7)12(14-4-13-6)19-15-1-2-16-19/h1-2,4-5,9-11,20-22H,3H2,(H,17,18)/f/h18H
InChI_3D	1S/C12H13N7O4/c20-3-5-9(21)10(22)11(23-5)7-6-8(18-17-7)12(14-4-13-6)19-15-1-2-16-19/h1-2,4-5,9-11,20-22H,3H2,(H,17,18)/t5-,9-,10-,11+/m1/s1
AuxInfo	1/1/N:1,2,12,3,11,4,6,5,10,9,8,7,15,16,13,14,17,18,19,23,22,21,20/E:(1,2)(15,16)/F:m/E:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:s1;;;d4;s4;s5;s6;s8;s9;s10;s11;d1;d2;d3s4;s3d7;d6;s5s17;s7s13s14;s8s11;s9;s10;s12;s1;s2;s3;s8;s9;s10;s11;s12;s12;s18;s21;s22;s23;/rC:-.5015,2.5424,0;.4984,2.5412,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;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;-.8097,1.5895,0;.8121,1.5913,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-.7955,2.9469,0;.7915,2.9463,0;-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;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	CHEMBL5194606_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t0.sdf