CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191569 (2533907)

Formula C₂₀H₂₂N₈O₆

MW 470.44

InChIKey UHCLYQNGZCQDEP-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -0.15

logP 0.6464

PSA 172.22

MR 115.966

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.89945

PM7_Total_Energy_ev -6012.21081

PM7_Electronic_Energy_ev -47285.43746

PM7_Dipole_Debye 2.18336

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 488.96

PM7_COSMO_Volue_cubic_ang 528.73

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 2.9112845

OPENEYE_Name ethyl 1-[2-[4-[[2-(4-ethoxycarbonyltriazol-1-yl)acetyl]amino]anilino]-2-oxo-ethyl]triazole-4-carboxylate

SMILES c1cc(ccc1NC(=O)Cn2cc(nn2)C(=O)OCC)NC(=O)Cn3cc(nn3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)C(=O)OCC

InChI 1/C20H22N8O6/c1-3-33-19(31)15-9-27(25-23-15)11-17(29)21-13-5-7-14(8-6-13)22-18(30)12-28-10-16(24-26-28)20(32)34-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,21,29)(H,22,30)/f/h21-22H

InChI_3D 1S/C20H22N8O6/c1-3-33-19(31)15-9-27(25-23-15)11-17(29)21-13-5-7-14(8-6-13)22-18(30)12-28-10-16(24-26-28)20(32)34-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,21,29)(H,22,30)

AuxInfo 1/1/N:15,16,19,20,1,3,2,4,5,6,17,18,7,8,9,10,13,14,11,12,27,28,21,22,23,24,25,26,31,32,29,30,33,34/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d3;s2d4;d5;d6;s9;s10;;;;;s13;s14;s15;s16;s9;s10;d21;d22;s5s17s23;s6s18s24;s7s13;s8s14;d11;d12;d13;d14;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s28;/rC:.8027,4.5883,0;.8011,5.5935,0;-.9323,4.5856,0;-.9339,5.5908,0;;-.0156,10.1895,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;.288,11.1423,0;-.2823,-1.76,0;-.3033,11.9487,0;.8042,2.5908,0;.7966,7.6012,0;-2.4544,-3.2707,0;-1.0832,14.4769,0;.8058,1.5908,0;.7951,8.6012,0;-1.8656,-2.4625,0;-.4919,13.6704,0;1.308,-.9518,0;1.2895,11.1453,0;1.6198,0,0;1.6042,10.1945,0;.8073,.5908,0;.7935,9.6012,0;-.0625,3.0895,0;-.0687,7.0999,0;.1232,-2.6741,0;-1.2974,11.8398,0;1.6695,3.0921,0;1.6634,7.1025,0;-1.2767,-1.6542,0;.0994,12.864,0;1.2357,4.3383,0;1.2345,5.8429,0;-1.3646,4.3344,0;-1.368,5.8389,0;-.4756,.1543,0;-.4907,10.0338,0;-2.8585,-2.9763,0;-2.0503,-3.5651,0;-2.7488,-3.6748,0;-.68,14.7725,0;-1.4864,14.1812,0;-1.3788,14.8801,0;1.3058,1.5916,0;.3058,1.59,0;1.2951,8.602,0;.2951,8.6004,0;-1.4615,-2.7569,0;-2.2697,-2.168,0;-.8951,13.3748,0;-.0887,13.9661,0;-.4952,2.8388,0;-.5021,7.3492,0;

Duplicates CHEMBL5191569

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191569.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191569.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191569.sdf

Formula	C₂₀H₂₂N₈O₆
MW	470.44
InChIKey	UHCLYQNGZCQDEP-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-0.15
logP	0.6464
PSA	172.22
MR	115.966
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.89945
PM7_Total_Energy_ev	-6012.21081
PM7_Electronic_Energy_ev	-47285.43746
PM7_Dipole_Debye	2.18336
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	488.96
PM7_COSMO_Volue_cubic_ang	528.73
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	2.9112845
OPENEYE_Name	ethyl 1-[2-[4-[[2-(4-ethoxycarbonyltriazol-1-yl)acetyl]amino]anilino]-2-oxo-ethyl]triazole-4-carboxylate
SMILES	c1cc(ccc1NC(=O)Cn2cc(nn2)C(=O)OCC)NC(=O)Cn3cc(nn3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)C(=O)OCC
InChI	1/C20H22N8O6/c1-3-33-19(31)15-9-27(25-23-15)11-17(29)21-13-5-7-14(8-6-13)22-18(30)12-28-10-16(24-26-28)20(32)34-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,21,29)(H,22,30)/f/h21-22H
InChI_3D	1S/C20H22N8O6/c1-3-33-19(31)15-9-27(25-23-15)11-17(29)21-13-5-7-14(8-6-13)22-18(30)12-28-10-16(24-26-28)20(32)34-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,21,29)(H,22,30)
AuxInfo	1/1/N:15,16,19,20,1,3,2,4,5,6,17,18,7,8,9,10,13,14,11,12,27,28,21,22,23,24,25,26,31,32,29,30,33,34/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d3;s2d4;d5;d6;s9;s10;;;;;s13;s14;s15;s16;s9;s10;d21;d22;s5s17s23;s6s18s24;s7s13;s8s14;d11;d12;d13;d14;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s28;/rC:.8027,4.5883,0;.8011,5.5935,0;-.9323,4.5856,0;-.9339,5.5908,0;;-.0156,10.1895,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;.288,11.1423,0;-.2823,-1.76,0;-.3033,11.9487,0;.8042,2.5908,0;.7966,7.6012,0;-2.4544,-3.2707,0;-1.0832,14.4769,0;.8058,1.5908,0;.7951,8.6012,0;-1.8656,-2.4625,0;-.4919,13.6704,0;1.308,-.9518,0;1.2895,11.1453,0;1.6198,0,0;1.6042,10.1945,0;.8073,.5908,0;.7935,9.6012,0;-.0625,3.0895,0;-.0687,7.0999,0;.1232,-2.6741,0;-1.2974,11.8398,0;1.6695,3.0921,0;1.6634,7.1025,0;-1.2767,-1.6542,0;.0994,12.864,0;1.2357,4.3383,0;1.2345,5.8429,0;-1.3646,4.3344,0;-1.368,5.8389,0;-.4756,.1543,0;-.4907,10.0338,0;-2.8585,-2.9763,0;-2.0503,-3.5651,0;-2.7488,-3.6748,0;-.68,14.7725,0;-1.4864,14.1812,0;-1.3788,14.8801,0;1.3058,1.5916,0;.3058,1.59,0;1.2951,8.602,0;.2951,8.6004,0;-1.4615,-2.7569,0;-2.2697,-2.168,0;-.8951,13.3748,0;-.0887,13.9661,0;-.4952,2.8388,0;-.5021,7.3492,0;
Duplicates	CHEMBL5191569
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191569.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191569.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191569.sdf