CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183442_s0 (98253)

Formula C₂₁H₂₄N₂O₄

MW 368.43

InChIKey IGKYGIJNFWUEGL-WKAABZQDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 3.2483

PSA 78.87

MR 107.162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.07523

PM7_Total_Energy_ev -4457.04265

PM7_Electronic_Energy_ev -35108.00559

PM7_Dipole_Debye 4.65141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.667

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 388.76

PM7_COSMO_Volue_cubic_ang 444.21

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 7.667

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -3.8305

PM7_Electronigativity_ev 3.8305

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 1.9122546917763588

OPENEYE_Name (3~{S})-5-(4-morpholinoanilino)-5-oxo-3-phenyl-pentanoic acid

SMILES c1ccc(cc1)C(CC(=O)Nc2ccc(cc2)N3CCOCC3)CC(=O)O

Canonical_SMILES O=C(Nc1ccc(cc1)N1CCOCC1)C[C@H](c1ccccc1)CC(=O)O

InChI 1/C21H24N2O4/c24-20(14-17(15-21(25)26)16-4-2-1-3-5-16)22-18-6-8-19(9-7-18)23-10-12-27-13-11-23/h1-9,17H,10-15H2,(H,22,24)(H,25,26)/f/h22,25H

InChI_3D 1S/C21H24N2O4/c24-20(14-17(15-21(25)26)16-4-2-1-3-5-16)22-18-6-8-19(9-7-18)23-10-12-27-13-11-23/h1-9,17H,10-15H2,(H,22,24)(H,25,26)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,15,16,17,18,19,20,10,21,12,11,13,14,23,22,24,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:1,2,3,4,5,8,9,6,7,15,16,17,18,19,20,10,21,12,11,13,14,23,22,24,27,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s15;s16;s13;s14;s10s19s20;s11s15s16;s12s13;d13;d14;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s27;/rC:5.4939,-7.0079,0;4.9964,-6.1404,0;4.9964,-7.8754,0;3.9912,-6.1404,0;3.9912,-7.8754,0;1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;3.4835,-7.0079,0;.8675,-1.4975,0;.8675,-3.5079,0;1.7335,-5.0079,0;1.7335,-9.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-6.0079,0;1.7335,-8.0079,0;1.7335,-7.0079,0;.8675,-.4975,0;.8675,-4.5079,0;2.5996,-4.5079,0;2.5996,-9.5079,0;.8675,1.5129,0;.8675,-9.5079,0;5.9939,-7.0079,0;5.2471,-5.7077,0;5.2471,-8.308,0;3.7425,-5.7066,0;3.7425,-8.3091,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2335,-6.0079,0;2.2335,-6.0079,0;2.2335,-8.0079,0;1.2335,-8.0079,0;1.2335,-7.0079,0;.4345,-4.7579,0;.8675,-10.0079,0;

Duplicates ChEBI183442_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183442_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183442_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183442_s0.sdf

Formula	C₂₁H₂₄N₂O₄
MW	368.43
InChIKey	IGKYGIJNFWUEGL-WKAABZQDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	3.2483
PSA	78.87
MR	107.162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.07523
PM7_Total_Energy_ev	-4457.04265
PM7_Electronic_Energy_ev	-35108.00559
PM7_Dipole_Debye	4.65141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.667
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	388.76
PM7_COSMO_Volue_cubic_ang	444.21
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	7.667
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-3.8305
PM7_Electronigativity_ev	3.8305
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	1.9122546917763588
OPENEYE_Name	(3~{S})-5-(4-morpholinoanilino)-5-oxo-3-phenyl-pentanoic acid
SMILES	c1ccc(cc1)C(CC(=O)Nc2ccc(cc2)N3CCOCC3)CC(=O)O
Canonical_SMILES	O=C(Nc1ccc(cc1)N1CCOCC1)C[C@H](c1ccccc1)CC(=O)O
InChI	1/C21H24N2O4/c24-20(14-17(15-21(25)26)16-4-2-1-3-5-16)22-18-6-8-19(9-7-18)23-10-12-27-13-11-23/h1-9,17H,10-15H2,(H,22,24)(H,25,26)/f/h22,25H
InChI_3D	1S/C21H24N2O4/c24-20(14-17(15-21(25)26)16-4-2-1-3-5-16)22-18-6-8-19(9-7-18)23-10-12-27-13-11-23/h1-9,17H,10-15H2,(H,22,24)(H,25,26)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,15,16,17,18,19,20,10,21,12,11,13,14,23,22,24,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:1,2,3,4,5,8,9,6,7,15,16,17,18,19,20,10,21,12,11,13,14,23,22,24,27,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s15;s16;s13;s14;s10s19s20;s11s15s16;s12s13;d13;d14;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s27;/rC:5.4939,-7.0079,0;4.9964,-6.1404,0;4.9964,-7.8754,0;3.9912,-6.1404,0;3.9912,-7.8754,0;1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;3.4835,-7.0079,0;.8675,-1.4975,0;.8675,-3.5079,0;1.7335,-5.0079,0;1.7335,-9.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-6.0079,0;1.7335,-8.0079,0;1.7335,-7.0079,0;.8675,-.4975,0;.8675,-4.5079,0;2.5996,-4.5079,0;2.5996,-9.5079,0;.8675,1.5129,0;.8675,-9.5079,0;5.9939,-7.0079,0;5.2471,-5.7077,0;5.2471,-8.308,0;3.7425,-5.7066,0;3.7425,-8.3091,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2335,-6.0079,0;2.2335,-6.0079,0;2.2335,-8.0079,0;1.2335,-8.0079,0;1.2335,-7.0079,0;.4345,-4.7579,0;.8675,-10.0079,0;
Duplicates	ChEBI183442_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183442_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183442_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183442_s0.sdf