CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100741_s0 (788)

Formula C₁₈H₂₄N₂O₆

MW 364.4

InChIKey JDGCYXDEIIJQIN-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

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 0.52

logP 1.1282

PSA 113.96

MR 92.1472

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.80021

PM7_Total_Energy_ev -4679.4712

PM7_Electronic_Energy_ev -36156.74142

PM7_Dipole_Debye 7.59953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 392.49

PM7_COSMO_Volue_cubic_ang 437.77

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 9.244

PM7_Global_Hardness_ev 4.622

PM7_Global_Softness_ev 0.2163565556036348

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.1555

PM7_Electrophilicity_ev 2.4955440285590655

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

SMILES c1ccc(cc1)OCC(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1ccccc1)C

InChI 1/C18H24N2O6/c1-11(2)8-13(17(23)20-14-9-16(22)26-18(14)24)19-15(21)10-25-12-6-4-3-5-7-12/h3-7,11,13-14,18,24H,8-10H2,1-2H3,(H,19,21)(H,20,23)/f/h19-20H

InChI_3D 1S/C18H24N2O6/c1-11(2)8-13(17(23)20-14-9-16(22)26-18(14)24)19-15(21)10-25-12-6-4-3-5-7-12/h3-7,11,13-14,18,24H,8-10H2,1-2H3,(H,19,21)(H,20,23)/t13-,14-,18-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,16,10,15,18,6,17,11,8,7,9,12,20,19,22,21,23,25,26,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;;;s8;;s9s16;s13s14s16;s9s11;s8s17;d7;d8;d9;s7s12;s12;s6s15;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;/rC:-.4467,-6.7844,0;.2258,-6.0442,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-1.7342,-5.6212,0;-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;-.2929,-7.2602,0;.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 CHEMBL100741_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100741_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100741_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100741_s0.sdf

Formula	C₁₈H₂₄N₂O₆
MW	364.4
InChIKey	JDGCYXDEIIJQIN-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
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	0.52
logP	1.1282
PSA	113.96
MR	92.1472
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.80021
PM7_Total_Energy_ev	-4679.4712
PM7_Electronic_Energy_ev	-36156.74142
PM7_Dipole_Debye	7.59953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	392.49
PM7_COSMO_Volue_cubic_ang	437.77
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	9.244
PM7_Global_Hardness_ev	4.622
PM7_Global_Softness_ev	0.2163565556036348
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.1555
PM7_Electrophilicity_ev	2.4955440285590655
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
SMILES	c1ccc(cc1)OCC(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1ccccc1)C
InChI	1/C18H24N2O6/c1-11(2)8-13(17(23)20-14-9-16(22)26-18(14)24)19-15(21)10-25-12-6-4-3-5-7-12/h3-7,11,13-14,18,24H,8-10H2,1-2H3,(H,19,21)(H,20,23)/f/h19-20H
InChI_3D	1S/C18H24N2O6/c1-11(2)8-13(17(23)20-14-9-16(22)26-18(14)24)19-15(21)10-25-12-6-4-3-5-7-12/h3-7,11,13-14,18,24H,8-10H2,1-2H3,(H,19,21)(H,20,23)/t13-,14-,18-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,16,10,15,18,6,17,11,8,7,9,12,20,19,22,21,23,25,26,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;;;s8;;s9s16;s13s14s16;s9s11;s8s17;d7;d8;d9;s7s12;s12;s6s15;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;/rC:-.4467,-6.7844,0;.2258,-6.0442,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-1.7342,-5.6212,0;-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;-.2929,-7.2602,0;.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	CHEMBL100741_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100741_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100741_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100741_s0.sdf