CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106866_s0 (7284)

Formula C₂₁H₂₄N₂O₅

MW 384.43

InChIKey KOZGEXOUZIPKIU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.704

PSA 89.38

MR 107.593

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.34239

PM7_Total_Energy_ev -4749.65918

PM7_Electronic_Energy_ev -37976.58936

PM7_Dipole_Debye 4.24429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 411.66

PM7_COSMO_Volue_cubic_ang 463.34

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 3.0804153868528212

OPENEYE_Name (4~{R})-2-(3-benzyloxy-4-methoxy-5-propyl-phenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1ccc(cc1)COc2cc(cc(c2OC)CCC)C3=NC(CO3)C(=O)NO

Canonical_SMILES CCCc1cc(cc(c1OC)OCc1ccccc1)C1=N[C@H](CO1)C(=O)NO

InChI 1/C21H24N2O5/c1-3-7-15-10-16(21-22-17(13-28-21)20(24)23-25)11-18(19(15)26-2)27-12-14-8-5-4-6-9-14/h4-6,8-11,17,25H,3,7,12-13H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H24N2O5/c1-3-7-15-10-16(21-22-17(13-28-21)20(24)23-25)11-18(19(15)26-2)27-12-14-8-5-4-6-9-14/h4-6,8-11,17,25H,3,7,12-13H2,1-2H3,(H,23,24)/t17-/m1/s1

AuxInfo 1/1/N:17,18,21,1,2,3,19,4,5,6,7,20,15,9,10,8,16,11,12,14,13,22,23,24,26,27,28,25/E:(5,6)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;s14s15;;;s10;s9;s17s19;d13s16;s14;d14;s13s15;s23;s12s18;s11s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s26;/rC:8.521,1.4474,0;8.3117,.4695,0;7.7826,2.1218,0;7.3544,.1629,0;6.8253,1.8153,0;2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;6.6063,.8343,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.2011,6.2168,0;5.3381,3.164,0;3.7884,4.2599,0;5.654,.5294,0;3.9947,5.2383,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1289,2.1861,0;4.7016,.2244,0;8.9972,1.5998,0;8.6823,.1339,0;7.8894,2.6103,0;7.2498,-.326,0;6.4562,2.1526,0;2.0993,2.5727,0;2.8996,.0986,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.7118,6.32,0;4.6903,6.1137,0;4.3042,6.7061,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;3.2992,4.363,0;4.2777,4.1567,0;5.8064,.0532,0;5.5015,1.0055,0;4.484,5.1352,0;3.5055,5.3415,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL106866_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106866_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106866_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106866_s0.sdf

Formula	C₂₁H₂₄N₂O₅
MW	384.43
InChIKey	KOZGEXOUZIPKIU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.704
PSA	89.38
MR	107.593
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.34239
PM7_Total_Energy_ev	-4749.65918
PM7_Electronic_Energy_ev	-37976.58936
PM7_Dipole_Debye	4.24429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	411.66
PM7_COSMO_Volue_cubic_ang	463.34
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	3.0804153868528212
OPENEYE_Name	(4~{R})-2-(3-benzyloxy-4-methoxy-5-propyl-phenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1ccc(cc1)COc2cc(cc(c2OC)CCC)C3=NC(CO3)C(=O)NO
Canonical_SMILES	CCCc1cc(cc(c1OC)OCc1ccccc1)C1=N[C@H](CO1)C(=O)NO
InChI	1/C21H24N2O5/c1-3-7-15-10-16(21-22-17(13-28-21)20(24)23-25)11-18(19(15)26-2)27-12-14-8-5-4-6-9-14/h4-6,8-11,17,25H,3,7,12-13H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H24N2O5/c1-3-7-15-10-16(21-22-17(13-28-21)20(24)23-25)11-18(19(15)26-2)27-12-14-8-5-4-6-9-14/h4-6,8-11,17,25H,3,7,12-13H2,1-2H3,(H,23,24)/t17-/m1/s1
AuxInfo	1/1/N:17,18,21,1,2,3,19,4,5,6,7,20,15,9,10,8,16,11,12,14,13,22,23,24,26,27,28,25/E:(5,6)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;s14s15;;;s10;s9;s17s19;d13s16;s14;d14;s13s15;s23;s12s18;s11s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s26;/rC:8.521,1.4474,0;8.3117,.4695,0;7.7826,2.1218,0;7.3544,.1629,0;6.8253,1.8153,0;2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;6.6063,.8343,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.2011,6.2168,0;5.3381,3.164,0;3.7884,4.2599,0;5.654,.5294,0;3.9947,5.2383,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1289,2.1861,0;4.7016,.2244,0;8.9972,1.5998,0;8.6823,.1339,0;7.8894,2.6103,0;7.2498,-.326,0;6.4562,2.1526,0;2.0993,2.5727,0;2.8996,.0986,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.7118,6.32,0;4.6903,6.1137,0;4.3042,6.7061,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;3.2992,4.363,0;4.2777,4.1567,0;5.8064,.0532,0;5.5015,1.0055,0;4.484,5.1352,0;3.5055,5.3415,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL106866_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106866_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106866_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106866_s0.sdf