CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111072_s0_p0 (12011)

Formula C₁₅H₂₄N₂O₄

MW 296.37

InChIKey JKERKQLVPBRMRD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.2755

PSA 90.82

MR 80.3782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.50568

PM7_Total_Energy_ev -3720.17482

PM7_Electronic_Energy_ev -28023.31931

PM7_Dipole_Debye 5.76151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 313.03

PM7_COSMO_Volue_cubic_ang 394.45

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 2.176621078806427

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

SMILES c1cc(cc(c1)OCC(CNCCNC(=O)C(C)C)O)O

Canonical_SMILES O[C@@H](COc1cccc(c1)O)CNCCNC(=O)C(C)C

InChI 1/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/f/h17H

InChI_3D 1S/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/t13-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,11,10,4,12,13,14,5,15,6,7,17,16,19,20,18,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s15;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3301,8.5104,0;5.3301,9.5104,0;3.3301,9.5104,0;3.4641,7.0104,0;3.4641,6.0104,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,9.5104,0;1.7321,4.0104,0;3.4641,8.0104,0;3.4641,5.0104,0;5.1962,8.0104,0;1.7328,-.0038,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3301,9.0104,0;5.3301,10.0104,0;5.8301,9.5104,0;3.3301,10.0104,0;3.3301,9.0104,0;2.8301,9.5104,0;3.9641,7.0104,0;2.9641,7.0104,0;2.9641,6.0104,0;3.9641,6.0104,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.3301,10.0104,0;1.9821,3.5774,0;3.0311,8.2604,0;3.8971,4.7604,0;2.1662,.2456,0;1.482,5.3094,0;

Duplicates CHEMBL111072_s0_p0;CHEMBL1201968_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p0.sdf

Formula	C₁₅H₂₄N₂O₄
MW	296.37
InChIKey	JKERKQLVPBRMRD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.2755
PSA	90.82
MR	80.3782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.50568
PM7_Total_Energy_ev	-3720.17482
PM7_Electronic_Energy_ev	-28023.31931
PM7_Dipole_Debye	5.76151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	313.03
PM7_COSMO_Volue_cubic_ang	394.45
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	2.176621078806427
OPENEYE_Name	~{N}-[2-[[(2~{R})-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1cc(cc(c1)OCC(CNCCNC(=O)C(C)C)O)O
Canonical_SMILES	O[C@@H](COc1cccc(c1)O)CNCCNC(=O)C(C)C
InChI	1/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/f/h17H
InChI_3D	1S/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/t13-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,11,10,4,12,13,14,5,15,6,7,17,16,19,20,18,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s15;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3301,8.5104,0;5.3301,9.5104,0;3.3301,9.5104,0;3.4641,7.0104,0;3.4641,6.0104,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,9.5104,0;1.7321,4.0104,0;3.4641,8.0104,0;3.4641,5.0104,0;5.1962,8.0104,0;1.7328,-.0038,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3301,9.0104,0;5.3301,10.0104,0;5.8301,9.5104,0;3.3301,10.0104,0;3.3301,9.0104,0;2.8301,9.5104,0;3.9641,7.0104,0;2.9641,7.0104,0;2.9641,6.0104,0;3.9641,6.0104,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.3301,10.0104,0;1.9821,3.5774,0;3.0311,8.2604,0;3.8971,4.7604,0;2.1662,.2456,0;1.482,5.3094,0;
Duplicates	CHEMBL111072_s0_p0;CHEMBL1201968_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p0.sdf