CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195363 (2538070)

Formula C₁₉H₂₃N₅O₃

MW 369.42

InChIKey MHQNBEAKSLGSIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.6872

PSA 83.94

MR 100.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.70884

PM7_Total_Energy_ev -4459.95824

PM7_Electronic_Energy_ev -36605.29801

PM7_Dipole_Debye 6.72987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 380.13

PM7_COSMO_Volue_cubic_ang 441.56

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.129

PM7_Electronigativity_ev 4.129

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.1073721878862792

OPENEYE_Name ethyl 2-[4-[(9,9-dimethyl-2-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-3-yl)methyl]triazol-1-yl]acetate

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

Canonical_SMILES CCOC(=O)Cn1nnc(c1)Cn1c(=O)n2c3c1cccc3C(CC2)(C)C

InChI 1/C19H23N5O3/c1-4-27-16(25)12-22-10-13(20-21-22)11-24-15-7-5-6-14-17(15)23(18(24)26)9-8-19(14,2)3/h5-7,10H,4,8-9,11-12H2,1-3H3

InChI_3D 1S/C19H23N5O3/c1-4-27-16(25)12-22-10-13(20-21-22)11-24-15-7-5-6-14-17(15)23(18(24)26)9-8-19(14,2)3/h5-7,10H,4,8-9,11-12H2,1-3H3

AuxInfo 1/0/N:16,14,15,19,1,2,3,11,12,4,17,18,8,5,6,10,7,9,13,20,21,22,23,24,26,25,27/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;;;;s11;s5s11;s13;s13;;s8;s10;s16;s8;d20;s4s18s21;s7s9s12;s6s9s17;d9;d10;s10s19;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;-3.941,5.0184,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;-6.548,4.5674,0;.1746,3.2372,0;-2.9541,4.8569,0;-5.5611,4.4059,0;-.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;-4.2946,5.9537,0;-4.5742,4.2444,0;-.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;-6.6287,4.0739,0;-6.4672,5.0608,0;-7.0414,4.6481,0;.531,3.5879,0;-.1817,2.8865,0;-2.8733,5.3503,0;-3.0348,4.3634,0;-5.4804,4.8993,0;-5.6418,3.9125,0;

Duplicates CHEMBL5195363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195363.sdf

Formula	C₁₉H₂₃N₅O₃
MW	369.42
InChIKey	MHQNBEAKSLGSIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.6872
PSA	83.94
MR	100.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.70884
PM7_Total_Energy_ev	-4459.95824
PM7_Electronic_Energy_ev	-36605.29801
PM7_Dipole_Debye	6.72987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	380.13
PM7_COSMO_Volue_cubic_ang	441.56
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.129
PM7_Electronigativity_ev	4.129
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.1073721878862792
OPENEYE_Name	ethyl 2-[4-[(9,9-dimethyl-2-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-3-yl)methyl]triazol-1-yl]acetate
SMILES	c1cc2c3c(c1)n(c(=O)n3CCC2(C)C)Cc4cn(nn4)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cn1nnc(c1)Cn1c(=O)n2c3c1cccc3C(CC2)(C)C
InChI	1/C19H23N5O3/c1-4-27-16(25)12-22-10-13(20-21-22)11-24-15-7-5-6-14-17(15)23(18(24)26)9-8-19(14,2)3/h5-7,10H,4,8-9,11-12H2,1-3H3
InChI_3D	1S/C19H23N5O3/c1-4-27-16(25)12-22-10-13(20-21-22)11-24-15-7-5-6-14-17(15)23(18(24)26)9-8-19(14,2)3/h5-7,10H,4,8-9,11-12H2,1-3H3
AuxInfo	1/0/N:16,14,15,19,1,2,3,11,12,4,17,18,8,5,6,10,7,9,13,20,21,22,23,24,26,25,27/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;;;;s11;s5s11;s13;s13;;s8;s10;s16;s8;d20;s4s18s21;s7s9s12;s6s9s17;d9;d10;s10s19;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;-3.941,5.0184,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;-6.548,4.5674,0;.1746,3.2372,0;-2.9541,4.8569,0;-5.5611,4.4059,0;-.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;-4.2946,5.9537,0;-4.5742,4.2444,0;-.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;-6.6287,4.0739,0;-6.4672,5.0608,0;-7.0414,4.6481,0;.531,3.5879,0;-.1817,2.8865,0;-2.8733,5.3503,0;-3.0348,4.3634,0;-5.4804,4.8993,0;-5.6418,3.9125,0;
Duplicates	CHEMBL5195363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195363.sdf