CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188289 (2530260)

Formula C₂₈H₃₂N₁₄O₆

MW 660.65

InChIKey NOEMPLOFJOMJAL-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 20

HB_Donor 2

HB_Acceptor 12

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 20

Lipinski_Violations 2

XLogP3 0

XLogP -1.17

logP 0.3148

PSA 233.64

MR 164.238

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.80471

PM7_Total_Energy_ev -8244.42826

PM7_Electronic_Energy_ev -91543.71902

PM7_Dipole_Debye 3.50209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 542.05

PM7_COSMO_Volue_cubic_ang 804.67

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.6045815434565434

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

SMILES c1cc(ccc1NC(=O)Cn2cc(nn2)CCn3cc(nn3)C(=O)OCC)NC(=O)Cn4cc(nn4)CCn5cc(nn5)C(=O)OCC

Canonical_SMILES CCOC(=O)c1nnn(c1)CCc1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCn1nnc(c1)C(=O)OCC

InChI 1/C28H32N14O6/c1-3-47-27(45)23-15-39(37-33-23)11-9-21-13-41(35-31-21)17-25(43)29-19-5-7-20(8-6-19)30-26(44)18-42-14-22(32-36-42)10-12-40-16-24(34-38-40)28(46)48-4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3,(H,29,43)(H,30,44)/f/h29-30H

InChI_3D 1S/C28H32N14O6/c1-3-47-27(45)23-15-39(37-33-23)11-9-21-13-41(35-31-21)17-25(43)29-19-5-7-20(8-6-19)30-26(44)18-42-14-22(32-36-42)10-12-40-16-24(34-38-40)28(46)48-4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3,(H,29,43)(H,30,44)

AuxInfo 1/1/N:19,20,27,28,1,3,2,4,21,22,25,26,7,8,5,6,23,24,9,10,13,14,11,12,17,18,15,16,41,42,31,32,29,30,35,36,33,34,39,40,37,38,45,46,43,44,47,48/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)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;s1d3;s2d4;d5;d6;d7;d8;s11;s12;;;;;s13;s14;s17;s18;s21;s22;s19;s20;s11;s12;s13;s14;d29;d30;d31;d32;s7s23s35;s8s24s36;s5s25s33;s6s26s34;s9s17;s10s18;d15;d16;d17;d18;s15s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s41;s42;/rC:5.059,7.3434,0;5.6509,8.1559,0;3.6567,8.3651,0;4.2486,9.1775,0;;7.6971,16.5267,0;1.61,4.1808,0;7.7035,12.3484,0;4.0649,7.4522,0;5.2487,9.0771,0;.3065,-.9518,0;8.0007,17.4795,0;.8027,3.5908,0;8.5108,12.9384,0;-.2823,-1.76,0;7.4094,18.2859,0;2.4816,6.7497,0;6.8319,9.7795,0;-2.4544,-3.2707,0;6.6295,20.8141,0;.8042,2.5908,0;8.5093,13.9384,0;1.8928,5.9415,0;7.4208,10.5877,0;.8058,1.5908,0;8.5078,14.9384,0;-1.8656,-2.4625,0;7.2208,20.0077,0;1.308,-.9518,0;9.0022,17.4825,0;-.0076,4.1793,0;9.3212,12.3499,0;1.6198,0,0;9.3169,16.5317,0;.2994,5.1326,0;9.0142,11.3966,0;1.3039,5.1333,0;8.0096,11.396,0;.8073,.5908,0;8.5062,15.9384,0;3.476,6.6439,0;5.8375,9.8853,0;.1232,-2.6741,0;6.4154,18.177,0;2.0761,7.6638,0;7.2374,8.8654,0;-1.2767,-1.6542,0;7.8122,19.2012,0;5.2611,6.8861,0;6.1479,8.1015,0;3.1594,8.4173,0;4.0445,9.634,0;-.4756,.1543,0;7.222,16.371,0;2.0855,4.0262,0;7.228,12.503,0;-2.8585,-2.9763,0;-2.0503,-3.5651,0;-2.7488,-3.6748,0;7.0327,21.1098,0;6.2263,20.5185,0;6.3339,21.2173,0;1.3042,2.5916,0;.3042,2.59,0;9.0093,13.9392,0;8.0093,13.9377,0;1.4887,6.2359,0;2.2969,5.6471,0;7.8249,10.2933,0;7.0166,10.8821,0;1.3058,1.5916,0;.3058,1.59,0;9.0078,14.9392,0;8.0078,14.9377,0;-1.4615,-2.7569,0;-2.2697,-2.168,0;6.8176,19.712,0;7.6241,20.3033,0;3.6788,6.1869,0;5.6348,10.3423,0;

Duplicates CHEMBL5188289

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188289.sdf

Formula	C₂₈H₃₂N₁₄O₆
MW	660.65
InChIKey	NOEMPLOFJOMJAL-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	20
HB_Donor	2
HB_Acceptor	12
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	20
Lipinski_Violations	2
XLogP3	0
XLogP	-1.17
logP	0.3148
PSA	233.64
MR	164.238
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.80471
PM7_Total_Energy_ev	-8244.42826
PM7_Electronic_Energy_ev	-91543.71902
PM7_Dipole_Debye	3.50209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	542.05
PM7_COSMO_Volue_cubic_ang	804.67
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.6045815434565434
OPENEYE_Name	ethyl 1-[2-[1-[2-[4-[[2-[4-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]triazol-1-yl]acetyl]amino]anilino]-2-oxo-ethyl]triazol-4-yl]ethyl]triazole-4-carboxylate
SMILES	c1cc(ccc1NC(=O)Cn2cc(nn2)CCn3cc(nn3)C(=O)OCC)NC(=O)Cn4cc(nn4)CCn5cc(nn5)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1nnn(c1)CCc1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCn1nnc(c1)C(=O)OCC
InChI	1/C28H32N14O6/c1-3-47-27(45)23-15-39(37-33-23)11-9-21-13-41(35-31-21)17-25(43)29-19-5-7-20(8-6-19)30-26(44)18-42-14-22(32-36-42)10-12-40-16-24(34-38-40)28(46)48-4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3,(H,29,43)(H,30,44)/f/h29-30H
InChI_3D	1S/C28H32N14O6/c1-3-47-27(45)23-15-39(37-33-23)11-9-21-13-41(35-31-21)17-25(43)29-19-5-7-20(8-6-19)30-26(44)18-42-14-22(32-36-42)10-12-40-16-24(34-38-40)28(46)48-4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3,(H,29,43)(H,30,44)
AuxInfo	1/1/N:19,20,27,28,1,3,2,4,21,22,25,26,7,8,5,6,23,24,9,10,13,14,11,12,17,18,15,16,41,42,31,32,29,30,35,36,33,34,39,40,37,38,45,46,43,44,47,48/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)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;s1d3;s2d4;d5;d6;d7;d8;s11;s12;;;;;s13;s14;s17;s18;s21;s22;s19;s20;s11;s12;s13;s14;d29;d30;d31;d32;s7s23s35;s8s24s36;s5s25s33;s6s26s34;s9s17;s10s18;d15;d16;d17;d18;s15s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s41;s42;/rC:5.059,7.3434,0;5.6509,8.1559,0;3.6567,8.3651,0;4.2486,9.1775,0;;7.6971,16.5267,0;1.61,4.1808,0;7.7035,12.3484,0;4.0649,7.4522,0;5.2487,9.0771,0;.3065,-.9518,0;8.0007,17.4795,0;.8027,3.5908,0;8.5108,12.9384,0;-.2823,-1.76,0;7.4094,18.2859,0;2.4816,6.7497,0;6.8319,9.7795,0;-2.4544,-3.2707,0;6.6295,20.8141,0;.8042,2.5908,0;8.5093,13.9384,0;1.8928,5.9415,0;7.4208,10.5877,0;.8058,1.5908,0;8.5078,14.9384,0;-1.8656,-2.4625,0;7.2208,20.0077,0;1.308,-.9518,0;9.0022,17.4825,0;-.0076,4.1793,0;9.3212,12.3499,0;1.6198,0,0;9.3169,16.5317,0;.2994,5.1326,0;9.0142,11.3966,0;1.3039,5.1333,0;8.0096,11.396,0;.8073,.5908,0;8.5062,15.9384,0;3.476,6.6439,0;5.8375,9.8853,0;.1232,-2.6741,0;6.4154,18.177,0;2.0761,7.6638,0;7.2374,8.8654,0;-1.2767,-1.6542,0;7.8122,19.2012,0;5.2611,6.8861,0;6.1479,8.1015,0;3.1594,8.4173,0;4.0445,9.634,0;-.4756,.1543,0;7.222,16.371,0;2.0855,4.0262,0;7.228,12.503,0;-2.8585,-2.9763,0;-2.0503,-3.5651,0;-2.7488,-3.6748,0;7.0327,21.1098,0;6.2263,20.5185,0;6.3339,21.2173,0;1.3042,2.5916,0;.3042,2.59,0;9.0093,13.9392,0;8.0093,13.9377,0;1.4887,6.2359,0;2.2969,5.6471,0;7.8249,10.2933,0;7.0166,10.8821,0;1.3058,1.5916,0;.3058,1.59,0;9.0078,14.9392,0;8.0078,14.9377,0;-1.4615,-2.7569,0;-2.2697,-2.168,0;6.8176,19.712,0;7.6241,20.3033,0;3.6788,6.1869,0;5.6348,10.3423,0;
Duplicates	CHEMBL5188289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188289.sdf