CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103025 (3135)

Formula C₁₉H₂₃N₃O₄

MW 357.41

InChIKey UZDQAKCZSLBAOL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.6881

PSA 91.23

MR 104.611

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.12908

PM7_Total_Energy_ev -4382.76567

PM7_Electronic_Energy_ev -32252.81416

PM7_Dipole_Debye 4.35033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 388.42

PM7_COSMO_Volue_cubic_ang 424.97

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 3.1850950578275903

OPENEYE_Name ~{N}-[[(5~{R})-3-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2~{H}-pyridin-4-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1cc(ccc1C2=CCN(CC2)C(=O)CO)C3=NOC(C3)CNC(=O)C

Canonical_SMILES OCC(=O)N1CCC(=CC1)c1ccc(cc1)C1=NO[C@H](C1)CNC(=O)C

InChI 1/C19H23N3O4/c1-13(24)20-11-17-10-18(21-26-17)16-4-2-14(3-5-16)15-6-8-22(9-7-15)19(25)12-23/h2-6,17,23H,7-12H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C19H23N3O4/c1-13(24)20-11-17-10-18(21-26-17)16-4-2-14(3-5-16)15-6-8-22(9-7-15)19(25)12-23/h2-6,17,23H,7-12H2,1H3,(H,20,24)/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,7,13,12,15,14,19,18,11,5,8,6,16,9,10,22,20,21,26,24,23,25/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;;;s7;s8;s9;s13;s14;s11;s10;s16;d9;s10s12s15;s11s19;d10;d11;s16s20;s18;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s22;s26;/rC:-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,-2.5027,0;.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;0,-4.0104,0;0,3.0104,0;-1.1073,-8.1239,0;-.8675,1.5027,0;.8675,.4975,0;-.8109,-4.5981,0;.8675,1.5027,0;-.5006,-5.5486,0;-2.0198,-7.7147,0;.866,3.5104,0;-.3987,-6.5434,0;.811,-4.5981,0;0,2.0104,0;-.2968,-7.5382,0;-.866,3.5104,0;-1.0054,-9.1187,0;.4998,-5.5533,0;1.7321,4.0104,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;-1.0608,-4.165,0;-1.2676,-4.8017,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9897,-5.6523,0;-2.2244,-8.171,0;-2.476,-7.5102,0;-1.8152,-7.2585,0;.616,3.9434,0;1.116,3.0774,0;-.8961,-6.5944,0;.0987,-6.4925,0;.1595,-7.7428,0;1.7321,4.5104,0;

Duplicates CHEMBL103025;CHEMBL105174;CHEMBL319215_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103025.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103025.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103025.sdf

Formula	C₁₉H₂₃N₃O₄
MW	357.41
InChIKey	UZDQAKCZSLBAOL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.6881
PSA	91.23
MR	104.611
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.12908
PM7_Total_Energy_ev	-4382.76567
PM7_Electronic_Energy_ev	-32252.81416
PM7_Dipole_Debye	4.35033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	388.42
PM7_COSMO_Volue_cubic_ang	424.97
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	3.1850950578275903
OPENEYE_Name	~{N}-[[(5~{R})-3-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2~{H}-pyridin-4-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(ccc1C2=CCN(CC2)C(=O)CO)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	OCC(=O)N1CCC(=CC1)c1ccc(cc1)C1=NO[C@H](C1)CNC(=O)C
InChI	1/C19H23N3O4/c1-13(24)20-11-17-10-18(21-26-17)16-4-2-14(3-5-16)15-6-8-22(9-7-15)19(25)12-23/h2-6,17,23H,7-12H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C19H23N3O4/c1-13(24)20-11-17-10-18(21-26-17)16-4-2-14(3-5-16)15-6-8-22(9-7-15)19(25)12-23/h2-6,17,23H,7-12H2,1H3,(H,20,24)/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,7,13,12,15,14,19,18,11,5,8,6,16,9,10,22,20,21,26,24,23,25/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;;;s7;s8;s9;s13;s14;s11;s10;s16;d9;s10s12s15;s11s19;d10;d11;s16s20;s18;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s22;s26;/rC:-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,-2.5027,0;.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;0,-4.0104,0;0,3.0104,0;-1.1073,-8.1239,0;-.8675,1.5027,0;.8675,.4975,0;-.8109,-4.5981,0;.8675,1.5027,0;-.5006,-5.5486,0;-2.0198,-7.7147,0;.866,3.5104,0;-.3987,-6.5434,0;.811,-4.5981,0;0,2.0104,0;-.2968,-7.5382,0;-.866,3.5104,0;-1.0054,-9.1187,0;.4998,-5.5533,0;1.7321,4.0104,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;-1.0608,-4.165,0;-1.2676,-4.8017,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9897,-5.6523,0;-2.2244,-8.171,0;-2.476,-7.5102,0;-1.8152,-7.2585,0;.616,3.9434,0;1.116,3.0774,0;-.8961,-6.5944,0;.0987,-6.4925,0;.1595,-7.7428,0;1.7321,4.5104,0;
Duplicates	CHEMBL103025;CHEMBL105174;CHEMBL319215_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103025.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103025.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103025.sdf