CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103592_s0 (3700)

Formula C₂₃H₂₈N₂O₆

MW 428.48

InChIKey LSTJJGABMCAEID-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

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 2.1

logP 2.6699

PSA 113.96

MR 114.46

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.74722

PM7_Total_Energy_ev -5347.81359

PM7_Electronic_Energy_ev -48193.72603

PM7_Dipole_Debye 6.7074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 408.72

PM7_COSMO_Volue_cubic_ang 529.72

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.272081811752604

OPENEYE_Name (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[(2~{S})-2-(1-naphthyloxy)propanoyl]amino]pentanamide

SMILES c1ccc2c(c1)cccc2OC(C(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@@H](Oc1cccc2c1cccc2)C)C

InChI 1/C23H28N2O6/c1-13(2)11-17(22(28)25-18-12-20(26)31-23(18)29)24-21(27)14(3)30-19-10-6-8-15-7-4-5-9-16(15)19/h4-10,13-14,17-18,23,29H,11-12H2,1-3H3,(H,24,27)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H28N2O6/c1-13(2)11-17(22(28)25-18-12-20(26)31-23(18)29)24-21(27)14(3)30-19-10-6-8-15-7-4-5-9-16(15)19/h4-10,13-14,17-18,23,29H,11-12H2,1-3H3,(H,24,27)(H,25,28)/t14-,17-,18-,23-/m0/s1

AuxInfo 1/1/N:18,19,17,1,2,3,4,6,5,7,20,14,23,22,8,9,21,15,10,11,13,12,16,25,24,26,28,27,30,31,29/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s11;s14;s15;;;;;s12s20;s13s17;s18s19s20;s12s15;s13s21;d11;d12;d13;s11s16;s16;s10s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s25;s30;/rC:-4.6292,-.7988,0;-3.6714,-.4921,0;-3.5675,-4.1074,0;-4.8386,-1.7772,0;-2.9231,-1.1638,0;-4.3103,-3.4307,0;-2.6101,-3.7995,0;-4.0995,-2.4532,0;-3.1421,-2.1452,0;-2.3956,-2.8149,0;-.3065,.9518,0;2.2868,-1.161,0;-.0317,-2.4357,0;;1.0015,0,0;1.3133,.9518,0;.0401,-3.8481,0;2.4303,-3.9858,0;3.8427,-3.9141,0;2.3585,-2.5734,0;1.6165,-1.9031,0;-.702,-3.1778,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;3.2646,-1.3705,0;-.3392,-1.4841,0;.5008,1.5426,0;1.8142,1.8173,0;-1.4441,-2.5074,0;-4.9998,-.4632,0;-3.5668,-.0032,0;-3.6736,-4.596,0;-5.3149,-1.9295,0;-2.4469,-1.0114,0;-4.7865,-3.5831,0;-2.2399,-4.1356,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.2951,-4.2191,0;.3752,-3.477,0;.4111,-4.1832,0;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;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;-1.0372,-3.5488,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;

Duplicates CHEMBL103592_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103592_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103592_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103592_s0.sdf

Formula	C₂₃H₂₈N₂O₆
MW	428.48
InChIKey	LSTJJGABMCAEID-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
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	2.1
logP	2.6699
PSA	113.96
MR	114.46
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.74722
PM7_Total_Energy_ev	-5347.81359
PM7_Electronic_Energy_ev	-48193.72603
PM7_Dipole_Debye	6.7074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	408.72
PM7_COSMO_Volue_cubic_ang	529.72
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.272081811752604
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[(2~{S})-2-(1-naphthyloxy)propanoyl]amino]pentanamide
SMILES	c1ccc2c(c1)cccc2OC(C(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@@H](Oc1cccc2c1cccc2)C)C
InChI	1/C23H28N2O6/c1-13(2)11-17(22(28)25-18-12-20(26)31-23(18)29)24-21(27)14(3)30-19-10-6-8-15-7-4-5-9-16(15)19/h4-10,13-14,17-18,23,29H,11-12H2,1-3H3,(H,24,27)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H28N2O6/c1-13(2)11-17(22(28)25-18-12-20(26)31-23(18)29)24-21(27)14(3)30-19-10-6-8-15-7-4-5-9-16(15)19/h4-10,13-14,17-18,23,29H,11-12H2,1-3H3,(H,24,27)(H,25,28)/t14-,17-,18-,23-/m0/s1
AuxInfo	1/1/N:18,19,17,1,2,3,4,6,5,7,20,14,23,22,8,9,21,15,10,11,13,12,16,25,24,26,28,27,30,31,29/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s11;s14;s15;;;;;s12s20;s13s17;s18s19s20;s12s15;s13s21;d11;d12;d13;s11s16;s16;s10s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s25;s30;/rC:-4.6292,-.7988,0;-3.6714,-.4921,0;-3.5675,-4.1074,0;-4.8386,-1.7772,0;-2.9231,-1.1638,0;-4.3103,-3.4307,0;-2.6101,-3.7995,0;-4.0995,-2.4532,0;-3.1421,-2.1452,0;-2.3956,-2.8149,0;-.3065,.9518,0;2.2868,-1.161,0;-.0317,-2.4357,0;;1.0015,0,0;1.3133,.9518,0;.0401,-3.8481,0;2.4303,-3.9858,0;3.8427,-3.9141,0;2.3585,-2.5734,0;1.6165,-1.9031,0;-.702,-3.1778,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;3.2646,-1.3705,0;-.3392,-1.4841,0;.5008,1.5426,0;1.8142,1.8173,0;-1.4441,-2.5074,0;-4.9998,-.4632,0;-3.5668,-.0032,0;-3.6736,-4.596,0;-5.3149,-1.9295,0;-2.4469,-1.0114,0;-4.7865,-3.5831,0;-2.2399,-4.1356,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.2951,-4.2191,0;.3752,-3.477,0;.4111,-4.1832,0;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;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;-1.0372,-3.5488,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;
Duplicates	CHEMBL103592_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103592_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103592_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103592_s0.sdf