CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194170 (2536749)

Formula C₂₂H₂₇N₅O₆

MW 457.49

InChIKey ZOIXDZSJSSXLJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.12

logP -0.4226

PSA 133.63

MR 117.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.17562

PM7_Total_Energy_ev -5768.6845

PM7_Electronic_Energy_ev -52661.084

PM7_Dipole_Debye 9.13276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 431.9

PM7_COSMO_Volue_cubic_ang 529.83

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.715436241610738

OPENEYE_Name 3-[[1-[[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-yl]methyl]triazol-4-yl]methyl]-10,10-dimethyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-triene-2,4-dione

SMILES c1cc2c3c(c1)C(CCn3c(=O)n(c2=O)Cc4cn(nn4)CC5C(C(C(O5)OC)O)O)(C)C

Canonical_SMILES CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)Cn1nnc(c1)Cn1c(=O)c2cccc3c2n(c1=O)CCC3(C)C

InChI 1/C22H27N5O6/c1-22(2)7-8-26-16-13(5-4-6-14(16)22)19(30)27(21(26)31)10-12-9-25(24-23-12)11-15-17(28)18(29)20(32-3)33-15/h4-6,9,15,17-18,20,28-29H,7-8,10-11H2,1-3H3

InChI_3D 1S/C22H27N5O6/c1-22(2)7-8-26-16-13(5-4-6-14(16)22)19(30)27(21(26)31)10-12-9-25(24-23-12)11-15-17(28)18(29)20(32-3)33-15/h4-6,9,15,17-18,20,28-29H,7-8,10-11H2,1-3H3/t15-,17-,18-,20-/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,3,11,12,4,21,22,8,5,6,15,7,13,14,9,16,10,17,23,24,25,26,27,31,32,28,29,33,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s5;;;s11;;s13;s13;s14;s6s11;s17;s17;;s8;s15;s8;d23;s4s22s24;s7s10s12;s9s10s21;d9;d10;s15s16;s13;s14;s16s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s31;s32;/rC:;0,1.0089,0;.8707,-.4993,0;2.5944,5.599,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;1.7798,5.0192,0;.8761,2.5245,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;4.3633,9.6667,0;5.358,9.5496,0;3.9476,8.7573,0;5.5563,8.5678,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;6.3488,6.7316,0;1.7687,4.0192,0;2.8994,7.356,0;.9769,5.6178,0;1.2959,6.5673,0;2.3004,6.5552,0;2.6132,1.498,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;4.6803,8.0761,0;4.7471,11.3741,0;7.1003,9.7135,0;5.9526,7.6497,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.0679,5.4384,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;3.8895,9.8263,0;5.3638,10.0495,0;3.5176,9.0124,0;6.0335,8.7172,0;4.1056,-1.5337,0;3.3356,-2.1718,0;4.0396,-2.2377,0;1.5758,-.9447,0;2.3385,-1.5914,0;1.6338,-1.6494,0;5.8898,6.5334,0;6.8079,6.9297,0;6.547,6.2725,0;2.2686,4.0137,0;1.2687,4.0248,0;2.499,7.6554,0;3.2998,7.0565,0;4.3794,11.713,0;7.3086,10.1681,0;

Duplicates CHEMBL5194170

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194170.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194170.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194170.sdf

Formula	C₂₂H₂₇N₅O₆
MW	457.49
InChIKey	ZOIXDZSJSSXLJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.12
logP	-0.4226
PSA	133.63
MR	117.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.17562
PM7_Total_Energy_ev	-5768.6845
PM7_Electronic_Energy_ev	-52661.084
PM7_Dipole_Debye	9.13276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	431.9
PM7_COSMO_Volue_cubic_ang	529.83
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.715436241610738
OPENEYE_Name	3-[[1-[[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-yl]methyl]triazol-4-yl]methyl]-10,10-dimethyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-triene-2,4-dione
SMILES	c1cc2c3c(c1)C(CCn3c(=O)n(c2=O)Cc4cn(nn4)CC5C(C(C(O5)OC)O)O)(C)C
Canonical_SMILES	CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)Cn1nnc(c1)Cn1c(=O)c2cccc3c2n(c1=O)CCC3(C)C
InChI	1/C22H27N5O6/c1-22(2)7-8-26-16-13(5-4-6-14(16)22)19(30)27(21(26)31)10-12-9-25(24-23-12)11-15-17(28)18(29)20(32-3)33-15/h4-6,9,15,17-18,20,28-29H,7-8,10-11H2,1-3H3
InChI_3D	1S/C22H27N5O6/c1-22(2)7-8-26-16-13(5-4-6-14(16)22)19(30)27(21(26)31)10-12-9-25(24-23-12)11-15-17(28)18(29)20(32-3)33-15/h4-6,9,15,17-18,20,28-29H,7-8,10-11H2,1-3H3/t15-,17-,18-,20-/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,3,11,12,4,21,22,8,5,6,15,7,13,14,9,16,10,17,23,24,25,26,27,31,32,28,29,33,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s5;;;s11;;s13;s13;s14;s6s11;s17;s17;;s8;s15;s8;d23;s4s22s24;s7s10s12;s9s10s21;d9;d10;s15s16;s13;s14;s16s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s31;s32;/rC:;0,1.0089,0;.8707,-.4993,0;2.5944,5.599,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;1.7798,5.0192,0;.8761,2.5245,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;4.3633,9.6667,0;5.358,9.5496,0;3.9476,8.7573,0;5.5563,8.5678,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;6.3488,6.7316,0;1.7687,4.0192,0;2.8994,7.356,0;.9769,5.6178,0;1.2959,6.5673,0;2.3004,6.5552,0;2.6132,1.498,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;4.6803,8.0761,0;4.7471,11.3741,0;7.1003,9.7135,0;5.9526,7.6497,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.0679,5.4384,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;3.8895,9.8263,0;5.3638,10.0495,0;3.5176,9.0124,0;6.0335,8.7172,0;4.1056,-1.5337,0;3.3356,-2.1718,0;4.0396,-2.2377,0;1.5758,-.9447,0;2.3385,-1.5914,0;1.6338,-1.6494,0;5.8898,6.5334,0;6.8079,6.9297,0;6.547,6.2725,0;2.2686,4.0137,0;1.2687,4.0248,0;2.499,7.6554,0;3.2998,7.0565,0;4.3794,11.713,0;7.3086,10.1681,0;
Duplicates	CHEMBL5194170
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194170.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194170.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194170.sdf