CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195852 (2538587)

Formula C₂₁H₂₅N₅O₆

MW 443.46

InChIKey AUROWBKFMAWIGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.18

logP -0.9042

PSA 144.63

MR 113.161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.00387

PM7_Total_Energy_ev -5618.94626

PM7_Electronic_Energy_ev -51314.90777

PM7_Dipole_Debye 6.45095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 394.86

PM7_COSMO_Volue_cubic_ang 494.14

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.833202189562088

OPENEYE_Name 3-[[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]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)C5C(C(C(O5)CO)O)O)(C)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nnc(c1)Cn1c(=O)c2cccc3c2n(c1=O)CCC3(C)C

InChI 1/C21H25N5O6/c1-21(2)6-7-24-15-12(4-3-5-13(15)21)18(30)25(20(24)31)8-11-9-26(23-22-11)19-17(29)16(28)14(10-27)32-19/h3-5,9,14,16-17,19,27-29H,6-8,10H2,1-2H3

InChI_3D 1S/C21H25N5O6/c1-21(2)6-7-24-15-12(4-3-5-13(15)21)18(30)25(20(24)31)8-11-9-26(23-22-11)19-17(29)16(28)14(10-27)32-19/h3-5,9,14,16-17,19,27-29H,6-8,10H2,1-2H3/t14-,16-,17-,19-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,11,12,20,4,21,8,5,6,15,7,13,14,9,16,10,17,22,23,25,26,24,32,30,31,27,28,29/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s5;;;s11;;s13;s13;s14;s6s11;s17;s17;s8;s15;s8;d22;s4s16s23;s7s10s12;s9s10s20;d9;d10;s15s16;s13;s14;s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s30;s31;s32;/rC:;0,1.0089,0;.8707,-.4993,0;.9781,5.6169,0;.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;.3882,8.9694,0;-.0257,8.0575,0;1.3816,8.8552,0;.7122,7.3802,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;1.7687,4.0192,0;3.1231,9.0281,0;2.5957,5.5999,0;2.2978,6.5561,0;1.2933,6.5664,0;2.6132,1.498,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;1.586,7.8759,0;-1.2717,9.5236,0;-1.0667,6.6508,0;4.1182,9.1269,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.5012,5.4669,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;.4966,9.4576,0;-.4567,8.3109,0;1.3855,9.3552,0;.3377,7.0489,0;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;2.2686,4.0137,0;1.2687,4.0248,0;3.0737,9.5256,0;3.1725,8.5305,0;-1.3717,10.0135,0;-1.5635,6.7074,0;4.3242,9.5825,0;

Duplicates CHEMBL5195852

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195852.sdf

Formula	C₂₁H₂₅N₅O₆
MW	443.46
InChIKey	AUROWBKFMAWIGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.18
logP	-0.9042
PSA	144.63
MR	113.161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.00387
PM7_Total_Energy_ev	-5618.94626
PM7_Electronic_Energy_ev	-51314.90777
PM7_Dipole_Debye	6.45095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	394.86
PM7_COSMO_Volue_cubic_ang	494.14
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.833202189562088
OPENEYE_Name	3-[[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]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)C5C(C(C(O5)CO)O)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nnc(c1)Cn1c(=O)c2cccc3c2n(c1=O)CCC3(C)C
InChI	1/C21H25N5O6/c1-21(2)6-7-24-15-12(4-3-5-13(15)21)18(30)25(20(24)31)8-11-9-26(23-22-11)19-17(29)16(28)14(10-27)32-19/h3-5,9,14,16-17,19,27-29H,6-8,10H2,1-2H3
InChI_3D	1S/C21H25N5O6/c1-21(2)6-7-24-15-12(4-3-5-13(15)21)18(30)25(20(24)31)8-11-9-26(23-22-11)19-17(29)16(28)14(10-27)32-19/h3-5,9,14,16-17,19,27-29H,6-8,10H2,1-2H3/t14-,16-,17-,19-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,11,12,20,4,21,8,5,6,15,7,13,14,9,16,10,17,22,23,25,26,24,32,30,31,27,28,29/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s5;;;s11;;s13;s13;s14;s6s11;s17;s17;s8;s15;s8;d22;s4s16s23;s7s10s12;s9s10s20;d9;d10;s15s16;s13;s14;s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s30;s31;s32;/rC:;0,1.0089,0;.8707,-.4993,0;.9781,5.6169,0;.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;.3882,8.9694,0;-.0257,8.0575,0;1.3816,8.8552,0;.7122,7.3802,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;1.7687,4.0192,0;3.1231,9.0281,0;2.5957,5.5999,0;2.2978,6.5561,0;1.2933,6.5664,0;2.6132,1.498,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;1.586,7.8759,0;-1.2717,9.5236,0;-1.0667,6.6508,0;4.1182,9.1269,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.5012,5.4669,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;.4966,9.4576,0;-.4567,8.3109,0;1.3855,9.3552,0;.3377,7.0489,0;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;2.2686,4.0137,0;1.2687,4.0248,0;3.0737,9.5256,0;3.1725,8.5305,0;-1.3717,10.0135,0;-1.5635,6.7074,0;4.3242,9.5825,0;
Duplicates	CHEMBL5195852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195852.sdf