CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192692 (2535112)

Formula C₂₂H₂₇N₅O₆

MW 457.49

InChIKey ZGRMWCBTXBSGEL-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 0.19

logP -0.4226

PSA 133.63

MR 117.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.50806

PM7_Total_Energy_ev -5768.11799

PM7_Electronic_Energy_ev -52748.30928

PM7_Dipole_Debye 5.77208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 433.69

PM7_COSMO_Volue_cubic_ang 530.07

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.429330734623444

OPENEYE_Name 4-[[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-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione

SMILES c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)Cc4cn(nn4)CC5C(C(C(O5)OC)O)O

Canonical_SMILES CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)Cn1nnc(c1)Cn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C

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

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

AuxInfo 1/0/N:18,19,20,1,2,3,11,12,4,21,22,8,5,6,15,7,13,14,9,10,16,17,23,24,25,26,27,31,32,28,29,33,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;;s9;;s11;;s13;s13;s14;s5s11;s17;s17;;s8;s15;s8;d23;s4s22s24;s7s9s12;s6s10s21;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;3.3975,-3.0986,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;2.5927,-2.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;3.8294,-6.7748,0;4.0355,-7.7549,0;4.6978,-6.279,0;5.0311,-7.8642,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;6.9312,-8.4884,0;2.5983,-1.5053,0;3.6731,-4.8604,0;1.7799,-3.0904,0;2.083,-4.045,0;3.0876,-4.0498,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;5.4421,-6.9475,0;2.1635,-7.3105,0;4.0289,-9.5049,0;5.9812,-8.1763,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.8737,-2.9459,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;3.6279,-6.3173,0;3.5381,-7.8057,0;5.0696,-5.9448,0;4.9253,-8.3528,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;7.0873,-8.0133,0;6.7752,-8.9634,0;7.4063,-8.6444,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.2678,-5.1532,0;4.0784,-4.5676,0;1.7929,-6.9748,0;3.595,-9.7533,0;

Duplicates CHEMBL5192692

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192692.sdf

Formula	C₂₂H₂₇N₅O₆
MW	457.49
InChIKey	ZGRMWCBTXBSGEL-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	0.19
logP	-0.4226
PSA	133.63
MR	117.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.50806
PM7_Total_Energy_ev	-5768.11799
PM7_Electronic_Energy_ev	-52748.30928
PM7_Dipole_Debye	5.77208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	433.69
PM7_COSMO_Volue_cubic_ang	530.07
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.429330734623444
OPENEYE_Name	4-[[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-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione
SMILES	c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)Cc4cn(nn4)CC5C(C(C(O5)OC)O)O
Canonical_SMILES	CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)Cn1nnc(c1)Cn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C
InChI	1/C22H27N5O6/c1-22(2)7-8-26-16-13(22)5-4-6-14(16)27(20(31)19(26)30)10-12-9-25(24-23-12)11-15-17(28)18(29)21(32-3)33-15/h4-6,9,15,17-18,21,28-29H,7-8,10-11H2,1-3H3
InChI_3D	1S/C22H27N5O6/c1-22(2)7-8-26-16-13(22)5-4-6-14(16)27(20(31)19(26)30)10-12-9-25(24-23-12)11-15-17(28)18(29)21(32-3)33-15/h4-6,9,15,17-18,21,28-29H,7-8,10-11H2,1-3H3/t15-,17-,18-,21-/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,3,11,12,4,21,22,8,5,6,15,7,13,14,9,10,16,17,23,24,25,26,27,31,32,28,29,33,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;;s9;;s11;;s13;s13;s14;s5s11;s17;s17;;s8;s15;s8;d23;s4s22s24;s7s9s12;s6s10s21;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;3.3975,-3.0986,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;2.5927,-2.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;3.8294,-6.7748,0;4.0355,-7.7549,0;4.6978,-6.279,0;5.0311,-7.8642,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;6.9312,-8.4884,0;2.5983,-1.5053,0;3.6731,-4.8604,0;1.7799,-3.0904,0;2.083,-4.045,0;3.0876,-4.0498,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;5.4421,-6.9475,0;2.1635,-7.3105,0;4.0289,-9.5049,0;5.9812,-8.1763,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.8737,-2.9459,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;3.6279,-6.3173,0;3.5381,-7.8057,0;5.0696,-5.9448,0;4.9253,-8.3528,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;7.0873,-8.0133,0;6.7752,-8.9634,0;7.4063,-8.6444,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.2678,-5.1532,0;4.0784,-4.5676,0;1.7929,-6.9748,0;3.595,-9.7533,0;
Duplicates	CHEMBL5192692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192692.sdf