CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04971_s0_t0 (5301)

Formula C₂₂H₂₀N₂O₅

MW 392.41

InChIKey QBQLYIISSRXYKL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.347

PSA 90.66

MR 108.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.21697

PM7_Total_Energy_ev -4818.35444

PM7_Electronic_Energy_ev -36625.80646

PM7_Dipole_Debye 2.87755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 411.9

PM7_COSMO_Volue_cubic_ang 456

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.822203126904791

OPENEYE_Name (4~{R})-4-[[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]methyl]isoxazolidine-3,5-dione

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC4C(=O)NOC4=O

Canonical_SMILES O=C1ONC(=O)[C@H]1Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)/t18-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,21,22,20,14,11,10,12,18,13,16,15,17,23,24,25,26,29,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;;s16s17;s14;s11s18;s13;s21;s13d15;s16;d16;d17;s14s15;s17s24;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-4.7601,-2.1061,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-7.2859,-.8355,0;-8.4894,-1.9164,0;-7.4946,-1.815,0;-1.2577,1.2606,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;-8.1519,-.3322,0;-6.3717,-.4302,0;-8.9894,-2.7824,0;.5007,1.5426,0;-8.899,-1.0038,0;-1.7666,-2.4247,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.377,-.8393,0;-4.6522,-3.425,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-7.4957,-2.315,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-8.2032,.1652,0;

Duplicates DB04971_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04971_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04971_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04971_s0_t0.sdf

Formula	C₂₂H₂₀N₂O₅
MW	392.41
InChIKey	QBQLYIISSRXYKL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.347
PSA	90.66
MR	108.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.21697
PM7_Total_Energy_ev	-4818.35444
PM7_Electronic_Energy_ev	-36625.80646
PM7_Dipole_Debye	2.87755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	411.9
PM7_COSMO_Volue_cubic_ang	456
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.822203126904791
OPENEYE_Name	(4~{R})-4-[[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]methyl]isoxazolidine-3,5-dione
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC4C(=O)NOC4=O
Canonical_SMILES	O=C1ONC(=O)[C@H]1Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)/t18-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,21,22,20,14,11,10,12,18,13,16,15,17,23,24,25,26,29,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;;s16s17;s14;s11s18;s13;s21;s13d15;s16;d16;d17;s14s15;s17s24;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-4.7601,-2.1061,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-7.2859,-.8355,0;-8.4894,-1.9164,0;-7.4946,-1.815,0;-1.2577,1.2606,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;-8.1519,-.3322,0;-6.3717,-.4302,0;-8.9894,-2.7824,0;.5007,1.5426,0;-8.899,-1.0038,0;-1.7666,-2.4247,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.377,-.8393,0;-4.6522,-3.425,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-7.4957,-2.315,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-8.2032,.1652,0;
Duplicates	DB04971_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04971_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04971_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04971_s0_t0.sdf