CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102370_s0 (2520)

Formula C₁₉H₂₃N₃O₄

MW 357.41

InChIKey HQVQWQSXPXHAJX-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 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 1.9356

PSA 80.23

MR 104.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.70834

PM7_Total_Energy_ev -4382.81903

PM7_Electronic_Energy_ev -32334.67024

PM7_Dipole_Debye 3.17136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 390.95

PM7_COSMO_Volue_cubic_ang 427.99

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 3.017042314128616

OPENEYE_Name methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-4,5-dihydroisoxazol-3-yl]phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxylate

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

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

InChI 1/C19H23N3O4/c1-13(23)20-12-17-11-18(21-26-17)16-5-3-14(4-6-16)15-7-9-22(10-8-15)19(24)25-2/h3-7,17H,8-12H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H23N3O4/c1-13(23)20-12-17-11-18(21-26-17)16-5-3-14(4-6-16)15-7-9-22(10-8-15)19(24)25-2/h3-7,17H,8-12H2,1-2H3,(H,20,23)/t17-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,7,13,12,15,14,19,10,5,8,6,16,9,11,22,20,21,23,24,26,25/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;;;s7;s8;s9;s13;s14;s10;;s16;d9;s11s12s15;s10s19;d10;d11;s16s20;s11s18;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;-1.1073,-8.1239,0;0,3.7604,0;-.8675,1.5027,0;.8675,.4975,0;-.8109,-4.5981,0;.8675,1.5027,0;-.5006,-5.5486,0;-2.0198,-7.7147,0;-1.7321,3.7604,0;-.3987,-6.5434,0;.811,-4.5981,0;0,2.0104,0;-.2968,-7.5382,0;-1.0054,-9.1187,0;.866,4.2604,0;.4998,-5.5533,0;-.866,4.2604,0;-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;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-.8961,-6.5944,0;.0987,-6.4925,0;.1595,-7.7428,0;

Duplicates CHEMBL102370_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102370_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102370_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102370_s0.sdf

Formula	C₁₉H₂₃N₃O₄
MW	357.41
InChIKey	HQVQWQSXPXHAJX-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	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	1.9356
PSA	80.23
MR	104.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.70834
PM7_Total_Energy_ev	-4382.81903
PM7_Electronic_Energy_ev	-32334.67024
PM7_Dipole_Debye	3.17136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	390.95
PM7_COSMO_Volue_cubic_ang	427.99
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	3.017042314128616
OPENEYE_Name	methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-4,5-dihydroisoxazol-3-yl]phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxylate
SMILES	c1cc(ccc1C2=CCN(CC2)C(=O)OC)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	COC(=O)N1CCC(=CC1)c1ccc(cc1)C1=NO[C@@H](C1)CNC(=O)C
InChI	1/C19H23N3O4/c1-13(23)20-12-17-11-18(21-26-17)16-5-3-14(4-6-16)15-7-9-22(10-8-15)19(24)25-2/h3-7,17H,8-12H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H23N3O4/c1-13(23)20-12-17-11-18(21-26-17)16-5-3-14(4-6-16)15-7-9-22(10-8-15)19(24)25-2/h3-7,17H,8-12H2,1-2H3,(H,20,23)/t17-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,7,13,12,15,14,19,10,5,8,6,16,9,11,22,20,21,23,24,26,25/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;;;s7;s8;s9;s13;s14;s10;;s16;d9;s11s12s15;s10s19;d10;d11;s16s20;s11s18;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;-1.1073,-8.1239,0;0,3.7604,0;-.8675,1.5027,0;.8675,.4975,0;-.8109,-4.5981,0;.8675,1.5027,0;-.5006,-5.5486,0;-2.0198,-7.7147,0;-1.7321,3.7604,0;-.3987,-6.5434,0;.811,-4.5981,0;0,2.0104,0;-.2968,-7.5382,0;-1.0054,-9.1187,0;.866,4.2604,0;.4998,-5.5533,0;-.866,4.2604,0;-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;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-.8961,-6.5944,0;.0987,-6.4925,0;.1595,-7.7428,0;
Duplicates	CHEMBL102370_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102370_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102370_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102370_s0.sdf