CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192878_t1 (2535325)

Formula C₁₂H₁₃N₇O₄

MW 319.28

InChIKey JDHKBDFLLURKKE-WYUMXYHSNA-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 -1.24

logP -1.9124

PSA 155.09

MR 73.2511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.71283

PM7_Total_Energy_ev -4129.81726

PM7_Electronic_Energy_ev -29368.94185

PM7_Dipole_Debye 5.3739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -2.049

PM7_COSMO_Area_square_ang 303.24

PM7_COSMO_Volue_cubic_ang 335.78

PM7_Electron_Affinity_ev 2.049

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.802

PM7_Electronigativity_ev 5.802

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 4.48483932853717

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

SMILES c1cn(nn1)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]nc2c1ncnc2n1nncc1

InChI 1/C12H13N7O4/c20-3-5-9(21)10(22)11(23-5)7-6-8(17-16-7)12(14-4-13-6)19-2-1-15-18-19/h1-2,4-5,9-11,20-22H,3H2,(H,16,17)/f/h16H

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

AuxInfo 1/1/N:1,2,12,3,11,4,6,5,10,9,8,7,14,15,13,16,18,17,19,23,22,21,20/F:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:d1;;;s4;d4;s5;s6;s8;s9;s10;s11;s1;d3s4;s3d7;s6;d13;d5s16;s2s7s17;s8s11;s9;s10;s12;s1;s2;s3;s8;s9;s10;s11;s12;s12;s16;s21;s22;s23;/rC:.5032,2.5418,0;.8082,1.5896,0;-.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;-.4983,2.5434,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;-.8116,1.592,0;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;.7982,2.9455,0;1.2836,1.4345,0;-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 CHEMBL5192878_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192878_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192878_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192878_t1.sdf

Formula	C₁₂H₁₃N₇O₄
MW	319.28
InChIKey	JDHKBDFLLURKKE-WYUMXYHSNA-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	-1.24
logP	-1.9124
PSA	155.09
MR	73.2511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.71283
PM7_Total_Energy_ev	-4129.81726
PM7_Electronic_Energy_ev	-29368.94185
PM7_Dipole_Debye	5.3739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-2.049
PM7_COSMO_Area_square_ang	303.24
PM7_COSMO_Volue_cubic_ang	335.78
PM7_Electron_Affinity_ev	2.049
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.802
PM7_Electronigativity_ev	5.802
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	4.48483932853717
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(triazol-1-yl)-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol
SMILES	c1cn(nn1)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]nc2c1ncnc2n1nncc1
InChI	1/C12H13N7O4/c20-3-5-9(21)10(22)11(23-5)7-6-8(17-16-7)12(14-4-13-6)19-2-1-15-18-19/h1-2,4-5,9-11,20-22H,3H2,(H,16,17)/f/h16H
InChI_3D	1S/C12H13N7O4/c20-3-5-9(21)10(22)11(23-5)7-6-8(17-16-7)12(14-4-13-6)19-2-1-15-18-19/h1-2,4-5,9-11,20-22H,3H2,(H,16,17)/t5-,9-,10-,11+/m1/s1
AuxInfo	1/1/N:1,2,12,3,11,4,6,5,10,9,8,7,14,15,13,16,18,17,19,23,22,21,20/F:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:d1;;;s4;d4;s5;s6;s8;s9;s10;s11;s1;d3s4;s3d7;s6;d13;d5s16;s2s7s17;s8s11;s9;s10;s12;s1;s2;s3;s8;s9;s10;s11;s12;s12;s16;s21;s22;s23;/rC:.5032,2.5418,0;.8082,1.5896,0;-.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;-.4983,2.5434,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;-.8116,1.592,0;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;.7982,2.9455,0;1.2836,1.4345,0;-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	CHEMBL5192878_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192878_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192878_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192878_t1.sdf