CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107657_s0_p0 (8178)

Formula C₁₆H₂₆N₂O₅

MW 326.39

InChIKey GCMYMAAIEULWAA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.7678

PSA 111.05

MR 86.506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.05474

PM7_Total_Energy_ev -4165.23053

PM7_Electronic_Energy_ev -32776.02596

PM7_Dipole_Debye 3.31866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 335.29

PM7_COSMO_Volue_cubic_ang 429.02

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.2066779342723004

OPENEYE_Name ~{N}-[2-[[(2~{R})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]-2-methyl-propanamide

SMILES c1cc(c(cc1OCC(CNCCNC(=O)C(C)C)O)CO)O

Canonical_SMILES OCc1cc(OC[C@@H](CNCCNC(=O)C(C)C)O)ccc1O

InChI 1/C16H26N2O5/c1-11(2)16(22)18-6-5-17-8-13(20)10-23-14-3-4-15(21)12(7-14)9-19/h3-4,7,11,13,17,19-21H,5-6,8-10H2,1-2H3,(H,18,22)/f/h18H

InChI_3D 1S/C16H26N2O5/c1-11(2)16(22)18-6-5-17-8-13(20)10-23-14-3-4-15(21)12(7-14)9-19/h3-4,7,11,13,17,19-21H,5-6,8-10H2,1-2H3,(H,18,22)/t13-/m1/s1

AuxInfo 1/1/N:8,9,1,2,12,11,3,13,10,14,15,4,16,5,6,7,18,17,21,22,20,19,23/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;;s11;;;s7s8s9;s13s14;s7s11;s12s13;d7;s6;s10;s16;s5s14;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,-6.5,0;-5.3301,-7.5,0;-3.3301,-7.5,0;1.735,2.0001,0;-3.4641,-5,0;-3.4641,-4,0;-2.5981,-2.5,0;-.866,-1.5,0;-4.3301,-7.5,0;-1.7321,-2,0;-3.4641,-6,0;-3.4641,-3,0;-5.1962,-6,0;0,3.0104,0;2.6025,2.4976,0;-1.2321,-2.866,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-5.3301,-7,0;-5.3301,-8,0;-5.8301,-7.5,0;-3.3301,-8,0;-3.3301,-7,0;-2.8301,-7.5,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.9641,-5,0;-2.9641,-5,0;-2.9641,-4,0;-3.9641,-4,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-4.3301,-8,0;-1.9821,-1.567,0;-3.0311,-6.25,0;-3.8971,-2.75,0;-.433,3.2604,0;2.604,2.9976,0;-1.4821,-3.299,0;

Duplicates CHEMBL107657_s0_p0;CHEMBL1201962_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p0.sdf

Formula	C₁₆H₂₆N₂O₅
MW	326.39
InChIKey	GCMYMAAIEULWAA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.7678
PSA	111.05
MR	86.506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.05474
PM7_Total_Energy_ev	-4165.23053
PM7_Electronic_Energy_ev	-32776.02596
PM7_Dipole_Debye	3.31866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	335.29
PM7_COSMO_Volue_cubic_ang	429.02
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.2066779342723004
OPENEYE_Name	~{N}-[2-[[(2~{R})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1cc(c(cc1OCC(CNCCNC(=O)C(C)C)O)CO)O
Canonical_SMILES	OCc1cc(OC[C@@H](CNCCNC(=O)C(C)C)O)ccc1O
InChI	1/C16H26N2O5/c1-11(2)16(22)18-6-5-17-8-13(20)10-23-14-3-4-15(21)12(7-14)9-19/h3-4,7,11,13,17,19-21H,5-6,8-10H2,1-2H3,(H,18,22)/f/h18H
InChI_3D	1S/C16H26N2O5/c1-11(2)16(22)18-6-5-17-8-13(20)10-23-14-3-4-15(21)12(7-14)9-19/h3-4,7,11,13,17,19-21H,5-6,8-10H2,1-2H3,(H,18,22)/t13-/m1/s1
AuxInfo	1/1/N:8,9,1,2,12,11,3,13,10,14,15,4,16,5,6,7,18,17,21,22,20,19,23/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;;s11;;;s7s8s9;s13s14;s7s11;s12s13;d7;s6;s10;s16;s5s14;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,-6.5,0;-5.3301,-7.5,0;-3.3301,-7.5,0;1.735,2.0001,0;-3.4641,-5,0;-3.4641,-4,0;-2.5981,-2.5,0;-.866,-1.5,0;-4.3301,-7.5,0;-1.7321,-2,0;-3.4641,-6,0;-3.4641,-3,0;-5.1962,-6,0;0,3.0104,0;2.6025,2.4976,0;-1.2321,-2.866,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-5.3301,-7,0;-5.3301,-8,0;-5.8301,-7.5,0;-3.3301,-8,0;-3.3301,-7,0;-2.8301,-7.5,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.9641,-5,0;-2.9641,-5,0;-2.9641,-4,0;-3.9641,-4,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-4.3301,-8,0;-1.9821,-1.567,0;-3.0311,-6.25,0;-3.8971,-2.75,0;-.433,3.2604,0;2.604,2.9976,0;-1.4821,-3.299,0;
Duplicates	CHEMBL107657_s0_p0;CHEMBL1201962_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p0.sdf