CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107741 (8282)

Formula C₂₃H₂₄N₂O₅

MW 408.45

InChIKey ZFMJLCXLVNCIPH-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.7942

PSA 101.66

MR 111.659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.82009

PM7_Total_Energy_ev -4997.66892

PM7_Electronic_Energy_ev -39790.36891

PM7_Dipole_Debye 5.49028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 436.86

PM7_COSMO_Volue_cubic_ang 490.35

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.7296344356578

OPENEYE_Name (2~{S})-2-acetamido-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C23H24N2O5/c1-15-20(25-22(30-15)18-6-4-3-5-7-18)12-13-29-19-10-8-17(9-11-19)14-21(23(27)28)24-16(2)26/h3-11,21H,12-14H2,1-2H3,(H,24,26)(H,27,28)/f/h24,27H

InChI_3D 1S/C23H24N2O5/c1-15-20(25-22(30-15)18-6-4-3-5-7-18)12-13-29-19-10-8-17(9-11-19)14-21(23(27)28)24-16(2)26/h3-11,21H,12-14H2,1-2H3,(H,24,26)(H,27,28)/t21-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,21,22,20,14,16,11,10,12,13,23,15,17,25,24,26,27,29,30,28/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:18,19,1,2,3,4,5,6,7,8,9,21,22,20,14,16,11,10,12,13,23,15,17,25,24,26,29,27,30,28/E:(4,5)(6,7)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;;s14;s16;s11;s13;s21;s17s20;s13d15;s16s23;d16;d17;s14s15;s17;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s29;/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;-8.3321,-2.5968,0;-6.643,-.9,0;-1.2577,1.2606,0;-9.3265,-2.4909,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-7.9265,-3.5108,0;-5.7289,-.4945,0;.5007,1.5426,0;-7.4512,-.3111,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-9.3794,-2.9881,0;-9.2735,-1.9937,0;-9.8236,-2.438,0;-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;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;

Duplicates CHEMBL107741

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107741.sdf

Formula	C₂₃H₂₄N₂O₅
MW	408.45
InChIKey	ZFMJLCXLVNCIPH-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.7942
PSA	101.66
MR	111.659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.82009
PM7_Total_Energy_ev	-4997.66892
PM7_Electronic_Energy_ev	-39790.36891
PM7_Dipole_Debye	5.49028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	436.86
PM7_COSMO_Volue_cubic_ang	490.35
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.7296344356578
OPENEYE_Name	(2~{S})-2-acetamido-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C23H24N2O5/c1-15-20(25-22(30-15)18-6-4-3-5-7-18)12-13-29-19-10-8-17(9-11-19)14-21(23(27)28)24-16(2)26/h3-11,21H,12-14H2,1-2H3,(H,24,26)(H,27,28)/f/h24,27H
InChI_3D	1S/C23H24N2O5/c1-15-20(25-22(30-15)18-6-4-3-5-7-18)12-13-29-19-10-8-17(9-11-19)14-21(23(27)28)24-16(2)26/h3-11,21H,12-14H2,1-2H3,(H,24,26)(H,27,28)/t21-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,21,22,20,14,16,11,10,12,13,23,15,17,25,24,26,27,29,30,28/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:18,19,1,2,3,4,5,6,7,8,9,21,22,20,14,16,11,10,12,13,23,15,17,25,24,26,29,27,30,28/E:(4,5)(6,7)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;;s14;s16;s11;s13;s21;s17s20;s13d15;s16s23;d16;d17;s14s15;s17;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s29;/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;-8.3321,-2.5968,0;-6.643,-.9,0;-1.2577,1.2606,0;-9.3265,-2.4909,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-7.9265,-3.5108,0;-5.7289,-.4945,0;.5007,1.5426,0;-7.4512,-.3111,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-9.3794,-2.9881,0;-9.2735,-1.9937,0;-9.8236,-2.438,0;-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;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;
Duplicates	CHEMBL107741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107741.sdf