CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102421_s0 (2570)

Formula C₁₉H₂₃N₃O₃

MW 341.41

InChIKey GTQULBMUHWIQCZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.7157

PSA 71

MR 103.45

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.14289

PM7_Total_Energy_ev -4087.72972

PM7_Electronic_Energy_ev -30205.24471

PM7_Dipole_Debye 4.5295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 379.29

PM7_COSMO_Volue_cubic_ang 416.46

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 3.0500725787142344

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

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

Canonical_SMILES CC(=O)NC[C@H]1ON=C(C1)c1ccc(cc1)C1=CCN(CC1)C(=O)C

InChI 1/C19H23N3O3/c1-13(23)20-12-18-11-19(21-25-18)17-5-3-15(4-6-17)16-7-9-22(10-8-16)14(2)24/h3-7,18H,8-12H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H23N3O3/c1-13(23)20-12-18-11-19(21-25-18)17-5-3-15(4-6-17)16-7-9-22(10-8-16)14(2)24/h3-7,18H,8-12H2,1-2H3,(H,20,23)/t18-/m0/s1

AuxInfo 1/1/N:18,17,1,2,3,4,7,13,12,15,14,19,11,10,5,8,6,16,9,22,20,21,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;;;s7;s8;s9;s13;s14;s10;s11;s16;d9;s10s12s15;s11s19;d10;d11;s16s20;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/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;.866,3.5104,0;-2.0198,-7.7147,0;-.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;-1.3001,-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.2244,-8.171,0;-2.476,-7.5102,0;-1.8152,-7.2585,0;-.8961,-6.5944,0;.0987,-6.4925,0;.1595,-7.7428,0;

Duplicates CHEMBL102421_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102421_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102421_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102421_s0.sdf

Formula	C₁₉H₂₃N₃O₃
MW	341.41
InChIKey	GTQULBMUHWIQCZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.7157
PSA	71
MR	103.45
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.14289
PM7_Total_Energy_ev	-4087.72972
PM7_Electronic_Energy_ev	-30205.24471
PM7_Dipole_Debye	4.5295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	379.29
PM7_COSMO_Volue_cubic_ang	416.46
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	3.0500725787142344
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-(1-acetyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(ccc1C2=CCN(CC2)C(=O)C)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@H]1ON=C(C1)c1ccc(cc1)C1=CCN(CC1)C(=O)C
InChI	1/C19H23N3O3/c1-13(23)20-12-18-11-19(21-25-18)17-5-3-15(4-6-17)16-7-9-22(10-8-16)14(2)24/h3-7,18H,8-12H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H23N3O3/c1-13(23)20-12-18-11-19(21-25-18)17-5-3-15(4-6-17)16-7-9-22(10-8-16)14(2)24/h3-7,18H,8-12H2,1-2H3,(H,20,23)/t18-/m0/s1
AuxInfo	1/1/N:18,17,1,2,3,4,7,13,12,15,14,19,11,10,5,8,6,16,9,22,20,21,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;;;s7;s8;s9;s13;s14;s10;s11;s16;d9;s10s12s15;s11s19;d10;d11;s16s20;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/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;.866,3.5104,0;-2.0198,-7.7147,0;-.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;-1.3001,-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.2244,-8.171,0;-2.476,-7.5102,0;-1.8152,-7.2585,0;-.8961,-6.5944,0;.0987,-6.4925,0;.1595,-7.7428,0;
Duplicates	CHEMBL102421_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102421_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102421_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102421_s0.sdf