CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105128_s0 (5331)

Formula C₂₀H₂₀N₂O₄

MW 352.39

InChIKey QWAWTNNQWBSDDT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

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 3

logP 2.178

PSA 76.99

MR 102.625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.38967

PM7_Total_Energy_ev -4277.1691

PM7_Electronic_Energy_ev -30906.80437

PM7_Dipole_Debye 1.86091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 383.09

PM7_COSMO_Volue_cubic_ang 420.07

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 3.1177547984644916

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-(4-methoxy-5-oxo-cyclohepta-1,3,6-trien-1-yl)phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1cc(ccc1c2ccc(=O)c(cc2)OC)C3=NOC(C3)CNC(=O)C

Canonical_SMILES COc1ccc(ccc1=O)c1ccc(cc1)C1=NO[C@@H](C1)CNC(=O)C

InChI 1/C20H20N2O4/c1-13(23)21-12-17-11-18(22-26-17)16-5-3-14(4-6-16)15-7-9-19(24)20(25-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H20N2O4/c1-13(23)21-12-17-11-18(22-26-17)16-5-3-14(4-6-16)15-7-9-19(24)20(25-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,7,9,8,10,16,20,15,5,11,6,17,12,14,13,22,21,24,23,26,25/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5s7d9;s6;d10;s8s13;;s12;s16;s15;;s17;d12;s15s20;d14;d15;s17s21;s13s19;s1;s2;s3;s4;s7;s8;s9;s10;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;2.768,-2.4376,0;1.5883,-.8097,0;2.8751,-4.1327,0;3.263,-5.0577,0;4.3387,-3.0683,0;5.0958,-3.7324,0;3.3548,-3.2473,0;1.0015,0,0;5.0475,-4.7376,0;4.2303,-5.3241,0;-2.6849,3.33,0;;-.3065,.9518,0;-3.1837,2.4633,0;5.9514,-6.215,0;-1.1837,2.4661,0;1.3133,.9518,0;-1.6849,3.3314,0;4.4063,-6.3085,0;-3.1861,4.1953,0;.5008,1.5426,0;5.926,-5.2154,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;2.3757,-4.1078,0;2.9328,-5.4332,0;4.4721,-2.5864,0;5.556,-3.5371,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.617,2.7126,0;-2.7503,2.2139,0;-3.433,2.0299,0;5.4516,-6.2278,0;6.4513,-6.2023,0;5.9642,-6.7149,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4355,3.7648,0;

Duplicates CHEMBL105128_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105128_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105128_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105128_s0.sdf

Formula	C₂₀H₂₀N₂O₄
MW	352.39
InChIKey	QWAWTNNQWBSDDT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
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	3
logP	2.178
PSA	76.99
MR	102.625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.38967
PM7_Total_Energy_ev	-4277.1691
PM7_Electronic_Energy_ev	-30906.80437
PM7_Dipole_Debye	1.86091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	383.09
PM7_COSMO_Volue_cubic_ang	420.07
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	3.1177547984644916
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-(4-methoxy-5-oxo-cyclohepta-1,3,6-trien-1-yl)phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(ccc1c2ccc(=O)c(cc2)OC)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	COc1ccc(ccc1=O)c1ccc(cc1)C1=NO[C@@H](C1)CNC(=O)C
InChI	1/C20H20N2O4/c1-13(23)21-12-17-11-18(22-26-17)16-5-3-14(4-6-16)15-7-9-19(24)20(25-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H20N2O4/c1-13(23)21-12-17-11-18(22-26-17)16-5-3-14(4-6-16)15-7-9-19(24)20(25-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,7,9,8,10,16,20,15,5,11,6,17,12,14,13,22,21,24,23,26,25/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5s7d9;s6;d10;s8s13;;s12;s16;s15;;s17;d12;s15s20;d14;d15;s17s21;s13s19;s1;s2;s3;s4;s7;s8;s9;s10;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;2.768,-2.4376,0;1.5883,-.8097,0;2.8751,-4.1327,0;3.263,-5.0577,0;4.3387,-3.0683,0;5.0958,-3.7324,0;3.3548,-3.2473,0;1.0015,0,0;5.0475,-4.7376,0;4.2303,-5.3241,0;-2.6849,3.33,0;;-.3065,.9518,0;-3.1837,2.4633,0;5.9514,-6.215,0;-1.1837,2.4661,0;1.3133,.9518,0;-1.6849,3.3314,0;4.4063,-6.3085,0;-3.1861,4.1953,0;.5008,1.5426,0;5.926,-5.2154,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;2.3757,-4.1078,0;2.9328,-5.4332,0;4.4721,-2.5864,0;5.556,-3.5371,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.617,2.7126,0;-2.7503,2.2139,0;-3.433,2.0299,0;5.4516,-6.2278,0;6.4513,-6.2023,0;5.9642,-6.7149,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4355,3.7648,0;
Duplicates	CHEMBL105128_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105128_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105128_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105128_s0.sdf