CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101442_s0 (1521)

Formula C₂₄H₂₈N₂O₆

MW 440.5

InChIKey LHQCOKQWWLEOQS-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.7952

PSA 113.96

MR 117.583

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.44812

PM7_Total_Energy_ev -5470.26104

PM7_Electronic_Energy_ev -45667.21954

PM7_Dipole_Debye 7.5418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 471.46

PM7_COSMO_Volue_cubic_ang 531.4

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.5693965477823504

OPENEYE_Name (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(4-phenylphenoxy)acetyl]amino]pentanamide

SMILES c1ccc(cc1)c2ccc(cc2)OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1ccc(cc1)c1ccccc1)C

InChI 1/C24H28N2O6/c1-15(2)12-19(23(29)26-20-13-22(28)32-24(20)30)25-21(27)14-31-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,24,30H,12-14H2,1-2H3,(H,25,27)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H28N2O6/c1-15(2)12-19(23(29)26-20-13-22(28)32-24(20)30)25-21(27)14-31-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,24,30H,12-14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,22,16,21,24,10,11,12,23,17,14,13,15,18,26,25,28,27,29,31,32,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;s13;s16;s17;;;s14;;s15s22;s19s20s22;s15s17;s14s23;d13;d14;d15;s13s18;s18;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s31;/rC:.479,-9.6489,0;1.1515,-8.9088,0;-.4995,-9.4423,0;.8424,-7.9523,0;-.8085,-8.4858,0;.2258,-6.0442,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-1.7342,-5.6212,0;-.1392,-7.7359,0;-.4467,-6.7844,0;-1.0648,-4.8714,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-1.3723,-3.9198,0;.6327,-10.1247,0;1.6402,-9.0142,0;-.8341,-9.8138,0;1.1787,-7.5822,0;-1.2977,-8.3825,0;.7146,-6.1497,0;-1.7597,-6.9492,0;.253,-4.7177,0;-2.2234,-5.5179,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;

Duplicates CHEMBL101442_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101442_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101442_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101442_s0.sdf

Formula	C₂₄H₂₈N₂O₆
MW	440.5
InChIKey	LHQCOKQWWLEOQS-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.7952
PSA	113.96
MR	117.583
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.44812
PM7_Total_Energy_ev	-5470.26104
PM7_Electronic_Energy_ev	-45667.21954
PM7_Dipole_Debye	7.5418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	471.46
PM7_COSMO_Volue_cubic_ang	531.4
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.5693965477823504
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(4-phenylphenoxy)acetyl]amino]pentanamide
SMILES	c1ccc(cc1)c2ccc(cc2)OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1ccc(cc1)c1ccccc1)C
InChI	1/C24H28N2O6/c1-15(2)12-19(23(29)26-20-13-22(28)32-24(20)30)25-21(27)14-31-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,24,30H,12-14H2,1-2H3,(H,25,27)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H28N2O6/c1-15(2)12-19(23(29)26-20-13-22(28)32-24(20)30)25-21(27)14-31-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,24,30H,12-14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,22,16,21,24,10,11,12,23,17,14,13,15,18,26,25,28,27,29,31,32,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;s13;s16;s17;;;s14;;s15s22;s19s20s22;s15s17;s14s23;d13;d14;d15;s13s18;s18;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s31;/rC:.479,-9.6489,0;1.1515,-8.9088,0;-.4995,-9.4423,0;.8424,-7.9523,0;-.8085,-8.4858,0;.2258,-6.0442,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-1.7342,-5.6212,0;-.1392,-7.7359,0;-.4467,-6.7844,0;-1.0648,-4.8714,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-1.3723,-3.9198,0;.6327,-10.1247,0;1.6402,-9.0142,0;-.8341,-9.8138,0;1.1787,-7.5822,0;-1.2977,-8.3825,0;.7146,-6.1497,0;-1.7597,-6.9492,0;.253,-4.7177,0;-2.2234,-5.5179,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;
Duplicates	CHEMBL101442_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101442_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101442_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101442_s0.sdf