CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107657_s0_p7 (8179)

Formula C₁₆H₂₇N₂O₅

MW 327.4

InChIKey GCMYMAAIEULWAA-DHDXUYSWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.6493

PSA 115.63

MR 87.7637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.65679

PM7_Total_Energy_ev -4172.82455

PM7_Electronic_Energy_ev -33659.36481

PM7_Dipole_Debye 11.39211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev -3.25

PM7_COSMO_Area_square_ang 329.45

PM7_COSMO_Volue_cubic_ang 419.89

PM7_Electron_Affinity_ev 3.25

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -7.156

PM7_Electronigativity_ev 7.156

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 6.555086533538146

OPENEYE_Name [(2~{R})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]-[2-(2-methylpropanoylamino)ethyl]ammonium

SMILES c1cc(c(cc1OCC(C[NH2+]CCNC(=O)C(C)C)O)CO)O

Canonical_SMILES OCc1cc(OC[C@@H](C[NH2+]CCNC(=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)/p+1/fC16H27N2O5/h17-18H/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-6.9282,-4,0;-8.2942,-3.634,0;-7.2942,-5.366,0;1.735,2.0001,0;-5.1962,-4,0;-4.3301,-3.5,0;-2.5981,-2.5,0;-.866,-1.5,0;-7.7942,-4.5,0;-1.7321,-2,0;-6.0622,-4.5,0;-3.4641,-3,0;-6.9282,-3,0;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;-7.8612,-3.384,0;-8.7272,-3.884,0;-8.5442,-3.201,0;-7.7272,-5.616,0;-6.8612,-5.116,0;-7.0442,-5.799,0;1.4863,2.4339,0;1.9837,1.5664,0;-5.4462,-3.567,0;-4.9462,-4.433,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-8.2272,-4.75,0;-1.9821,-1.567,0;-6.0622,-5,0;-3.2141,-3.433,0;-.433,3.2604,0;2.604,2.9976,0;-1.4821,-3.299,0;-3.7141,-2.567,0;

Duplicates CHEMBL107657_s0_p7;CHEMBL1201962_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p7.sdf

Formula	C₁₆H₂₇N₂O₅
MW	327.4
InChIKey	GCMYMAAIEULWAA-DHDXUYSWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.6493
PSA	115.63
MR	87.7637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.65679
PM7_Total_Energy_ev	-4172.82455
PM7_Electronic_Energy_ev	-33659.36481
PM7_Dipole_Debye	11.39211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	-3.25
PM7_COSMO_Area_square_ang	329.45
PM7_COSMO_Volue_cubic_ang	419.89
PM7_Electron_Affinity_ev	3.25
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-7.156
PM7_Electronigativity_ev	7.156
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	6.555086533538146
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1cc(c(cc1OCC(C[NH2+]CCNC(=O)C(C)C)O)CO)O
Canonical_SMILES	OCc1cc(OC[C@@H](C[NH2+]CCNC(=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)/p+1/fC16H27N2O5/h17-18H/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-6.9282,-4,0;-8.2942,-3.634,0;-7.2942,-5.366,0;1.735,2.0001,0;-5.1962,-4,0;-4.3301,-3.5,0;-2.5981,-2.5,0;-.866,-1.5,0;-7.7942,-4.5,0;-1.7321,-2,0;-6.0622,-4.5,0;-3.4641,-3,0;-6.9282,-3,0;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;-7.8612,-3.384,0;-8.7272,-3.884,0;-8.5442,-3.201,0;-7.7272,-5.616,0;-6.8612,-5.116,0;-7.0442,-5.799,0;1.4863,2.4339,0;1.9837,1.5664,0;-5.4462,-3.567,0;-4.9462,-4.433,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-8.2272,-4.75,0;-1.9821,-1.567,0;-6.0622,-5,0;-3.2141,-3.433,0;-.433,3.2604,0;2.604,2.9976,0;-1.4821,-3.299,0;-3.7141,-2.567,0;
Duplicates	CHEMBL107657_s0_p7;CHEMBL1201962_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107657_s0_p7.sdf