CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194606_t1 (2537227)

Formula C₁₂H₁₃N₇O₄

MW 319.28

InChIKey LQGBNPCFOHPDNT-HCKMINDGNA-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 -1.04

logP -1.9124

PSA 155.09

MR 73.2511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.63498

PM7_Total_Energy_ev -4129.34442

PM7_Electronic_Energy_ev -29377.93016

PM7_Dipole_Debye 2.44874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.854

PM7_COSMO_Area_square_ang 303.6

PM7_COSMO_Volue_cubic_ang 335.4

PM7_Electron_Affinity_ev 1.854

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 4.179201589110902

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

SMILES c1cnn(n1)c2c3c(c([nH]n3)C4C(C(C(O4)CO)O)O)ncn2

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2n1nccn1

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/h17H

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;;;s4;d4;s5;s6;s8;s9;s10;s11;d1;d2;d3s4;s3d7;s6;d5s17;s7s13s14;s8s11;s9;s10;s12;s1;s2;s3;s8;s9;s10;s11;s12;s12;s17;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;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;-.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;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-.7955,2.9469,0;.7915,2.9463,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;

Duplicates CHEMBL5194606_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t1.sdf

Formula	C₁₂H₁₃N₇O₄
MW	319.28
InChIKey	LQGBNPCFOHPDNT-HCKMINDGNA-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	-1.04
logP	-1.9124
PSA	155.09
MR	73.2511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.63498
PM7_Total_Energy_ev	-4129.34442
PM7_Electronic_Energy_ev	-29377.93016
PM7_Dipole_Debye	2.44874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.854
PM7_COSMO_Area_square_ang	303.6
PM7_COSMO_Volue_cubic_ang	335.4
PM7_Electron_Affinity_ev	1.854
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	4.179201589110902
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(triazol-2-yl)-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol
SMILES	c1cnn(n1)c2c3c(c([nH]n3)C4C(C(C(O4)CO)O)O)ncn2
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2n1nccn1
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/h17H
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;;;s4;d4;s5;s6;s8;s9;s10;s11;d1;d2;d3s4;s3d7;s6;d5s17;s7s13s14;s8s11;s9;s10;s12;s1;s2;s3;s8;s9;s10;s11;s12;s12;s17;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;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;-.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;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-.7955,2.9469,0;.7915,2.9463,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;
Duplicates	CHEMBL5194606_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194606_t1.sdf