CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198464 (2541391)

Formula C₂₀H₂₇N₅O₅

MW 417.46

InChIKey FSPRREXGIDONFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.8009

PSA 138.56

MR 109.082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.6187

PM7_Total_Energy_ev -5227.46871

PM7_Electronic_Energy_ev -46868.70012

PM7_Dipole_Debye 6.41877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 393.94

PM7_COSMO_Volue_cubic_ang 498.86

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.1814286243516916

OPENEYE_Name 9,9-dimethyl-3-[[1-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]triazol-4-yl]methyl]-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one

SMILES c1cc2c3c(c1)n(c(=O)n3CCC2(C)C)Cc4cn(nn4)CC(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1nnc(c1)Cn1c(=O)n2c3c1cccc3C(CC2)(C)C)O)O)O

InChI 1/C20H27N5O5/c1-20(2)6-7-24-17-13(20)4-3-5-14(17)25(19(24)30)9-12-8-23(22-21-12)10-15(27)18(29)16(28)11-26/h3-5,8,15-16,18,26-29H,6-7,9-11H2,1-2H3

InChI_3D 1S/C20H27N5O5/c1-20(2)6-7-24-17-13(20)4-3-5-14(17)25(19(24)30)9-12-8-23(22-21-12)10-15(27)18(29)16(28)11-26/h3-5,8,15-16,18,26-29H,6-7,9-11H2,1-2H3/t15-,16+,18-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,10,11,4,15,16,17,8,5,6,18,19,7,20,9,12,21,22,23,24,25,27,28,29,30,26/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;;;s10;s5s10;s12;s12;s8;;;s16;s17;s18s19;s8;d21;s4s16s22;s7s9s11;s6s9s15;d9;s17;s18;s19;s20;s1;s2;s3;s4;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s27;s28;s29;s30;/rC:;.8707,-.4993,0;0,1.0089,0;-1.5159,3.8026,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;-.5268,3.9499,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;.1746,3.2372,0;-2.9541,4.8569,0;-6.9016,5.5028,0;-3.941,5.0184,0;-5.9147,5.3413,0;-4.9278,5.1798,0;-.3636,4.938,0;-1.2519,5.4008,0;-1.9672,4.6954,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-7.8885,5.6642,0;-4.1024,4.0315,0;-6.0762,4.3544,0;-4.7664,6.1667,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;-1.7456,3.3585,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;3.3356,-2.1718,0;4.1056,-1.5337,0;4.0396,-2.2377,0;2.3385,-1.5914,0;1.5758,-.9447,0;1.6338,-1.6494,0;.531,3.5879,0;-.1817,2.8865,0;-2.8733,5.3503,0;-3.0348,4.3634,0;-6.8209,5.9962,0;-6.9823,5.0093,0;-3.8602,5.5118,0;-5.834,5.8347,0;-5.0086,4.6864,0;-8.0653,6.1319,0;-3.7155,3.7148,0;-6.5439,4.1776,0;-4.2987,6.3435,0;

Duplicates CHEMBL5198464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198464.sdf

Formula	C₂₀H₂₇N₅O₅
MW	417.46
InChIKey	FSPRREXGIDONFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.8009
PSA	138.56
MR	109.082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.6187
PM7_Total_Energy_ev	-5227.46871
PM7_Electronic_Energy_ev	-46868.70012
PM7_Dipole_Debye	6.41877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	393.94
PM7_COSMO_Volue_cubic_ang	498.86
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.1814286243516916
OPENEYE_Name	9,9-dimethyl-3-[[1-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]triazol-4-yl]methyl]-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one
SMILES	c1cc2c3c(c1)n(c(=O)n3CCC2(C)C)Cc4cn(nn4)CC(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1nnc(c1)Cn1c(=O)n2c3c1cccc3C(CC2)(C)C)O)O)O
InChI	1/C20H27N5O5/c1-20(2)6-7-24-17-13(20)4-3-5-14(17)25(19(24)30)9-12-8-23(22-21-12)10-15(27)18(29)16(28)11-26/h3-5,8,15-16,18,26-29H,6-7,9-11H2,1-2H3
InChI_3D	1S/C20H27N5O5/c1-20(2)6-7-24-17-13(20)4-3-5-14(17)25(19(24)30)9-12-8-23(22-21-12)10-15(27)18(29)16(28)11-26/h3-5,8,15-16,18,26-29H,6-7,9-11H2,1-2H3/t15-,16+,18-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,10,11,4,15,16,17,8,5,6,18,19,7,20,9,12,21,22,23,24,25,27,28,29,30,26/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;;;s10;s5s10;s12;s12;s8;;;s16;s17;s18s19;s8;d21;s4s16s22;s7s9s11;s6s9s15;d9;s17;s18;s19;s20;s1;s2;s3;s4;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s27;s28;s29;s30;/rC:;.8707,-.4993,0;0,1.0089,0;-1.5159,3.8026,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;-.5268,3.9499,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;.1746,3.2372,0;-2.9541,4.8569,0;-6.9016,5.5028,0;-3.941,5.0184,0;-5.9147,5.3413,0;-4.9278,5.1798,0;-.3636,4.938,0;-1.2519,5.4008,0;-1.9672,4.6954,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-7.8885,5.6642,0;-4.1024,4.0315,0;-6.0762,4.3544,0;-4.7664,6.1667,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;-1.7456,3.3585,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;3.3356,-2.1718,0;4.1056,-1.5337,0;4.0396,-2.2377,0;2.3385,-1.5914,0;1.5758,-.9447,0;1.6338,-1.6494,0;.531,3.5879,0;-.1817,2.8865,0;-2.8733,5.3503,0;-3.0348,4.3634,0;-6.8209,5.9962,0;-6.9823,5.0093,0;-3.8602,5.5118,0;-5.834,5.8347,0;-5.0086,4.6864,0;-8.0653,6.1319,0;-3.7155,3.7148,0;-6.5439,4.1776,0;-4.2987,6.3435,0;
Duplicates	CHEMBL5198464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198464.sdf