CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197213 (2540075)

Formula C₂₇H₃₅N₃O₁₁

MW 577.59

InChIKey LPQDIHZVXIBCNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 14

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.55

logP 2.0738

PSA 163.6

MR 139.937

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.21777

PM7_Total_Energy_ev -7594.59611

PM7_Electronic_Energy_ev -73658.40875

PM7_Dipole_Debye 4.09025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 567.14

PM7_COSMO_Volue_cubic_ang 683.56

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.3974256314312443

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[4-[(2-methoxy-4-propyl-phenoxy)methyl]triazol-1-yl]tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(c(cc1CCC)OC)OCc2cn(nn2)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CCCc1ccc(c(c1)OC)OCc1nnn(c1)[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C27H35N3O11/c1-7-8-19-9-10-21(22(11-19)35-6)37-13-20-12-30(29-28-20)27-26(40-18(5)34)25(39-17(4)33)24(38-16(3)32)23(41-27)14-36-15(2)31/h9-12,23-27H,7-8,13-14H2,1-6H3

InChI_3D 1S/C27H35N3O11/c1-7-8-19-9-10-21(22(11-19)35-6)37-13-20-12-30(29-28-20)27-26(40-18(5)34)25(39-17(4)33)24(38-16(3)32)23(41-27)14-36-15(2)31/h9-12,23-27H,7-8,13-14H2,1-6H3/t23-,24-,25+,26-,27-/m1/s1

AuxInfo 1/0/N:22,21,19,18,20,23,27,24,1,2,3,4,25,26,12,10,9,11,5,8,6,7,16,14,13,15,17,28,29,30,34,32,31,33,36,41,37,39,38,40,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;;;;;s13;s13;s14;s15;s9;s10;s11;s12;;;s5;s8;s16;s22s24;s8;d28;s4s17s29;d9;d10;d11;d12;s16s17;s7s23;s6s25;s9s13;s10s14;s11s15;s12s26;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.2649,-1.4365,0;-2.2705,-1.5424,0;-3.4536,-3.1614,0;;-3.8585,-2.2414,0;-1.8656,-2.4625,0;-2.4551,-3.2766,0;.3065,-.9518,0;1.3768,4.7991,0;-1.3333,5.3856,0;3.5329,2.1561,0;-3.1021,.8441,0;.5087,3.3003,0;-.4771,3.1319,0;1.1518,2.5345,0;-.8232,2.1881,0;.8058,1.5908,0;2.2436,5.2978,0;-1.329,6.3856,0;3.5343,3.1561,0;-3.4382,1.7859,0;-6.8402,-1.9107,0;-2.6434,-4.9984,0;-4.8524,-2.1311,0;-.2823,-1.76,0;-1.4708,1.4262,0;-5.8463,-2.0209,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.5115,5.3003,0;-2.2015,4.8894,0;4.3982,1.6549,0;-3.7497,.0822,0;-.1835,1.4128,0;-2.0522,-4.1919,0;-.8712,-2.5683,0;1.3754,3.7991,0;-.4695,4.8819,0;2.6661,1.6574,0;-2.1184,.6642,0;-3.4663,-.9789,0;-1.9755,-1.1387,0;-3.7504,-3.5638,0;-.4756,.1543,0;.3392,3.7707,0;-.9692,3.2204,0;1.4734,2.9174,0;-1.2551,2.44,0;1.2981,1.5038,0;2.493,4.8644,0;1.9942,5.7312,0;2.677,5.5472,0;-1.829,6.3878,0;-.829,6.3834,0;-1.3268,6.8856,0;4.0343,3.1554,0;3.0343,3.1568,0;3.535,3.6561,0;-2.9672,1.954,0;-3.9091,1.6179,0;-3.6062,2.2569,0;-6.8953,-2.4077,0;-6.7851,-1.4138,0;-7.3372,-1.8556,0;-3.0467,-4.7028,0;-2.2402,-5.294,0;-2.9391,-5.4016,0;-4.9075,-2.6281,0;-4.7973,-1.6342,0;.1218,-2.0545,0;-.6865,-1.4656,0;-1.8518,1.75,0;-1.0898,1.1024,0;-5.7912,-1.524,0;-5.9014,-2.5179,0;

Duplicates CHEMBL5197213

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197213.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197213.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197213.sdf

Formula	C₂₇H₃₅N₃O₁₁
MW	577.59
InChIKey	LPQDIHZVXIBCNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	14
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.55
logP	2.0738
PSA	163.6
MR	139.937
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.21777
PM7_Total_Energy_ev	-7594.59611
PM7_Electronic_Energy_ev	-73658.40875
PM7_Dipole_Debye	4.09025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	567.14
PM7_COSMO_Volue_cubic_ang	683.56
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.3974256314312443
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[4-[(2-methoxy-4-propyl-phenoxy)methyl]triazol-1-yl]tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(c(cc1CCC)OC)OCc2cn(nn2)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CCCc1ccc(c(c1)OC)OCc1nnn(c1)[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C27H35N3O11/c1-7-8-19-9-10-21(22(11-19)35-6)37-13-20-12-30(29-28-20)27-26(40-18(5)34)25(39-17(4)33)24(38-16(3)32)23(41-27)14-36-15(2)31/h9-12,23-27H,7-8,13-14H2,1-6H3
InChI_3D	1S/C27H35N3O11/c1-7-8-19-9-10-21(22(11-19)35-6)37-13-20-12-30(29-28-20)27-26(40-18(5)34)25(39-17(4)33)24(38-16(3)32)23(41-27)14-36-15(2)31/h9-12,23-27H,7-8,13-14H2,1-6H3/t23-,24-,25+,26-,27-/m1/s1
AuxInfo	1/0/N:22,21,19,18,20,23,27,24,1,2,3,4,25,26,12,10,9,11,5,8,6,7,16,14,13,15,17,28,29,30,34,32,31,33,36,41,37,39,38,40,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;;;;;s13;s13;s14;s15;s9;s10;s11;s12;;;s5;s8;s16;s22s24;s8;d28;s4s17s29;d9;d10;d11;d12;s16s17;s7s23;s6s25;s9s13;s10s14;s11s15;s12s26;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.2649,-1.4365,0;-2.2705,-1.5424,0;-3.4536,-3.1614,0;;-3.8585,-2.2414,0;-1.8656,-2.4625,0;-2.4551,-3.2766,0;.3065,-.9518,0;1.3768,4.7991,0;-1.3333,5.3856,0;3.5329,2.1561,0;-3.1021,.8441,0;.5087,3.3003,0;-.4771,3.1319,0;1.1518,2.5345,0;-.8232,2.1881,0;.8058,1.5908,0;2.2436,5.2978,0;-1.329,6.3856,0;3.5343,3.1561,0;-3.4382,1.7859,0;-6.8402,-1.9107,0;-2.6434,-4.9984,0;-4.8524,-2.1311,0;-.2823,-1.76,0;-1.4708,1.4262,0;-5.8463,-2.0209,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.5115,5.3003,0;-2.2015,4.8894,0;4.3982,1.6549,0;-3.7497,.0822,0;-.1835,1.4128,0;-2.0522,-4.1919,0;-.8712,-2.5683,0;1.3754,3.7991,0;-.4695,4.8819,0;2.6661,1.6574,0;-2.1184,.6642,0;-3.4663,-.9789,0;-1.9755,-1.1387,0;-3.7504,-3.5638,0;-.4756,.1543,0;.3392,3.7707,0;-.9692,3.2204,0;1.4734,2.9174,0;-1.2551,2.44,0;1.2981,1.5038,0;2.493,4.8644,0;1.9942,5.7312,0;2.677,5.5472,0;-1.829,6.3878,0;-.829,6.3834,0;-1.3268,6.8856,0;4.0343,3.1554,0;3.0343,3.1568,0;3.535,3.6561,0;-2.9672,1.954,0;-3.9091,1.6179,0;-3.6062,2.2569,0;-6.8953,-2.4077,0;-6.7851,-1.4138,0;-7.3372,-1.8556,0;-3.0467,-4.7028,0;-2.2402,-5.294,0;-2.9391,-5.4016,0;-4.9075,-2.6281,0;-4.7973,-1.6342,0;.1218,-2.0545,0;-.6865,-1.4656,0;-1.8518,1.75,0;-1.0898,1.1024,0;-5.7912,-1.524,0;-5.9014,-2.5179,0;
Duplicates	CHEMBL5197213
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197213.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197213.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197213.sdf