CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111125_s0_p0 (12081)

Formula C₁₅H₂₄N₂O₅

MW 312.37

InChIKey ISUNQCFDIPDPCF-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 0.9811

PSA 111.05

MR 82.4012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.89552

PM7_Total_Energy_ev -4015.24555

PM7_Electronic_Energy_ev -30402.61673

PM7_Dipole_Debye 6.62445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 321.55

PM7_COSMO_Volue_cubic_ang 407.14

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.258245899690991

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

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

Canonical_SMILES O[C@@H](COc1ccc(c(c1)O)O)CNCCNC(=O)C(C)C

InChI 1/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/f/h17H

InChI_3D 1S/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/t11-/m1/s1

AuxInfo 1/1/N:8,9,1,2,11,10,3,12,13,14,15,4,5,6,7,17,16,21,19,20,18,22/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s6;s15;s4s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3214,-6.5075,0;4.6855,-7.8741,0;5.688,-6.1435,0;3.4576,-5.0063,0;2.5923,-4.505,0;1.7284,-3.0038,0;1.7313,-1.0038,0;5.1867,-7.0088,0;1.7299,-2.0038,0;4.3229,-5.5075,0;1.727,-4.0038,0;3.4547,-7.0063,0;-1.735,2.0001,0;0,3.0104,0;2.7299,-2.0052,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.2528,-7.6234,0;5.1181,-8.1247,0;4.4349,-8.3067,0;6.1206,-6.3941,0;5.2554,-5.8928,0;5.9386,-5.7108,0;3.207,-5.4389,0;3.7082,-4.5736,0;2.8429,-4.0724,0;2.3417,-4.9377,0;1.2284,-3.003,0;2.2284,-3.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;5.6194,-7.2594,0;1.2299,-2.003,0;4.7563,-5.2581,0;1.2936,-4.2531,0;-2.1673,1.7489,0;-.433,3.2604,0;2.9793,-2.4386,0;

Duplicates CHEMBL111125_s0_p0;CHEMBL1201980_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p0.sdf

Formula	C₁₅H₂₄N₂O₅
MW	312.37
InChIKey	ISUNQCFDIPDPCF-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	0.9811
PSA	111.05
MR	82.4012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.89552
PM7_Total_Energy_ev	-4015.24555
PM7_Electronic_Energy_ev	-30402.61673
PM7_Dipole_Debye	6.62445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	321.55
PM7_COSMO_Volue_cubic_ang	407.14
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.258245899690991
OPENEYE_Name	~{N}-[2-[[(2~{R})-3-(3,4-dihydroxyphenoxy)-2-hydroxy-propyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1cc(c(cc1OCC(CNCCNC(=O)C(C)C)O)O)O
Canonical_SMILES	O[C@@H](COc1ccc(c(c1)O)O)CNCCNC(=O)C(C)C
InChI	1/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/f/h17H
InChI_3D	1S/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/t11-/m1/s1
AuxInfo	1/1/N:8,9,1,2,11,10,3,12,13,14,15,4,5,6,7,17,16,21,19,20,18,22/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s6;s15;s4s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3214,-6.5075,0;4.6855,-7.8741,0;5.688,-6.1435,0;3.4576,-5.0063,0;2.5923,-4.505,0;1.7284,-3.0038,0;1.7313,-1.0038,0;5.1867,-7.0088,0;1.7299,-2.0038,0;4.3229,-5.5075,0;1.727,-4.0038,0;3.4547,-7.0063,0;-1.735,2.0001,0;0,3.0104,0;2.7299,-2.0052,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.2528,-7.6234,0;5.1181,-8.1247,0;4.4349,-8.3067,0;6.1206,-6.3941,0;5.2554,-5.8928,0;5.9386,-5.7108,0;3.207,-5.4389,0;3.7082,-4.5736,0;2.8429,-4.0724,0;2.3417,-4.9377,0;1.2284,-3.003,0;2.2284,-3.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;5.6194,-7.2594,0;1.2299,-2.003,0;4.7563,-5.2581,0;1.2936,-4.2531,0;-2.1673,1.7489,0;-.433,3.2604,0;2.9793,-2.4386,0;
Duplicates	CHEMBL111125_s0_p0;CHEMBL1201980_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p0.sdf