CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195359 (2538064)

Formula C₁₃H₈N₆O₆

MW 344.24

InChIKey HZDLGTJABKCMDI-RBEMOWCINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.35

logP -0.0574

PSA 173.32

MR 77.1539

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.70478

PM7_Total_Energy_ev -4590.54793

PM7_Electronic_Energy_ev -29772.67514

PM7_Dipole_Debye 1.14633

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.694

PM7_LUMO_Energy_ev -2.349

PM7_COSMO_Area_square_ang 331.18

PM7_COSMO_Volue_cubic_ang 350.89

PM7_Electron_Affinity_ev 2.349

PM7_Ionization_Energy_ev 10.694

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -6.5215

PM7_Electronigativity_ev 6.5215

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 5.096460425404434

OPENEYE_Name 1-[3-carboxy-5-(4-carboxytriazol-1-yl)phenyl]triazole-4-carboxylic acid

SMILES c1c(cc(cc1n2cc(nn2)C(=O)O)n3cc(nn3)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(cc(c1)n1nnc(c1)C(=O)O)n1nnc(c1)C(=O)O

InChI 1/C13H8N6O6/c20-11(21)6-1-7(18-4-9(12(22)23)14-16-18)3-8(2-6)19-5-10(13(24)25)15-17-19/h1-5H,(H,20,21)(H,22,23)(H,24,25)/f/h20,22,24H

InChI_3D 1S/C13H8N6O6/c20-11(21)6-1-7(18-4-9(12(22)23)14-16-18)3-8(2-6)19-5-10(13(24)25)15-17-19/h1-5H,(H,20,21)(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,23,21,24,22,25/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)/gE:(2,3)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,23,20,24,21,25,22/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(22,24)(23,25)/rA:33nCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHH/rB:;;;;d1s2;s1d3;d2s3;d4;d5;s6;s9;s10;s9;s10;d14;d15;s4s7s16;s5s8s17;d11;d12;d13;s11;s12;s13;s1;s2;s3;s4;s5;s23;s24;s25;/rC:-.0603,2.0907,0;.8028,3.596,0;1.6748,2.096,0;;3.4581,3.2013,0;-.0662,3.0908,0;.8058,1.5908,0;1.6777,3.1011,0;.3065,-.9518,0;4.1281,3.9436,0;-.9344,3.5869,0;-.2823,-1.76,0;5.1226,3.8392,0;1.308,-.9518,0;3.6261,4.8102,0;1.6198,0,0;2.6462,4.6029,0;.8073,.5908,0;2.5423,3.6037,0;-.9389,4.5869,0;-1.2767,-1.6542,0;5.5295,2.9257,0;-1.7982,3.0831,0;.1232,-2.6741,0;5.7103,4.6483,0;-.4926,1.8395,0;.7999,4.0959,0;2.1078,1.846,0;-.4756,.1543,0;3.563,2.7124,0;-2.2324,3.3312,0;-.1712,-3.0782,0;6.2076,4.5961,0;

Duplicates CHEMBL5195359

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195359.sdf

Formula	C₁₃H₈N₆O₆
MW	344.24
InChIKey	HZDLGTJABKCMDI-RBEMOWCINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.35
logP	-0.0574
PSA	173.32
MR	77.1539
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.70478
PM7_Total_Energy_ev	-4590.54793
PM7_Electronic_Energy_ev	-29772.67514
PM7_Dipole_Debye	1.14633
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.694
PM7_LUMO_Energy_ev	-2.349
PM7_COSMO_Area_square_ang	331.18
PM7_COSMO_Volue_cubic_ang	350.89
PM7_Electron_Affinity_ev	2.349
PM7_Ionization_Energy_ev	10.694
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-6.5215
PM7_Electronigativity_ev	6.5215
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	5.096460425404434
OPENEYE_Name	1-[3-carboxy-5-(4-carboxytriazol-1-yl)phenyl]triazole-4-carboxylic acid
SMILES	c1c(cc(cc1n2cc(nn2)C(=O)O)n3cc(nn3)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(cc(c1)n1nnc(c1)C(=O)O)n1nnc(c1)C(=O)O
InChI	1/C13H8N6O6/c20-11(21)6-1-7(18-4-9(12(22)23)14-16-18)3-8(2-6)19-5-10(13(24)25)15-17-19/h1-5H,(H,20,21)(H,22,23)(H,24,25)/f/h20,22,24H
InChI_3D	1S/C13H8N6O6/c20-11(21)6-1-7(18-4-9(12(22)23)14-16-18)3-8(2-6)19-5-10(13(24)25)15-17-19/h1-5H,(H,20,21)(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,23,21,24,22,25/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)/gE:(2,3)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,23,20,24,21,25,22/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(22,24)(23,25)/rA:33nCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHH/rB:;;;;d1s2;s1d3;d2s3;d4;d5;s6;s9;s10;s9;s10;d14;d15;s4s7s16;s5s8s17;d11;d12;d13;s11;s12;s13;s1;s2;s3;s4;s5;s23;s24;s25;/rC:-.0603,2.0907,0;.8028,3.596,0;1.6748,2.096,0;;3.4581,3.2013,0;-.0662,3.0908,0;.8058,1.5908,0;1.6777,3.1011,0;.3065,-.9518,0;4.1281,3.9436,0;-.9344,3.5869,0;-.2823,-1.76,0;5.1226,3.8392,0;1.308,-.9518,0;3.6261,4.8102,0;1.6198,0,0;2.6462,4.6029,0;.8073,.5908,0;2.5423,3.6037,0;-.9389,4.5869,0;-1.2767,-1.6542,0;5.5295,2.9257,0;-1.7982,3.0831,0;.1232,-2.6741,0;5.7103,4.6483,0;-.4926,1.8395,0;.7999,4.0959,0;2.1078,1.846,0;-.4756,.1543,0;3.563,2.7124,0;-2.2324,3.3312,0;-.1712,-3.0782,0;6.2076,4.5961,0;
Duplicates	CHEMBL5195359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195359.sdf