CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111305_s0_p0 (12301)

Formula C₁₅H₂₄N₂O₅

MW 312.37

InChIKey PQOTUJTVLACWIH-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 -0.95

logP 0.9811

PSA 111.05

MR 82.4012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.7391

PM7_Total_Energy_ev -4015.68267

PM7_Electronic_Energy_ev -30455.52402

PM7_Dipole_Debye 3.02627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 323.25

PM7_COSMO_Volue_cubic_ang 399.71

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 2.291006544502618

OPENEYE_Name ~{N}-[2-[[(2~{R})-3-(3,5-dihydroxyphenoxy)-2-hydroxy-propyl]amino]ethyl]-2-methyl-propanamide

SMILES c1c(cc(cc1O)OCC(CNCCNC(=O)C(C)C)O)O

Canonical_SMILES O[C@@H](COc1cc(O)cc(c1)O)CNCCNC(=O)C(C)C

InChI 1/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/f/h17H

InChI_3D 1S/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/t13-/m1/s1

AuxInfo 1/1/N:8,9,11,10,1,2,3,12,13,14,4,5,15,6,7,17,16,19,20,21,18,22/E:(1,2)(6,7)(11,12)(18,19)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s4;s5;s15;s6s13;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:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.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;1.7328,-.0038,0;1.2321,4.8764,0;0,3.0104,0;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;-1.7321,-.5038,0;2.1662,.2456,0;1.482,5.3094,0;

Duplicates CHEMBL111305_s0_p0;CHEMBL1201977_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p0.sdf

Formula	C₁₅H₂₄N₂O₅
MW	312.37
InChIKey	PQOTUJTVLACWIH-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	-0.95
logP	0.9811
PSA	111.05
MR	82.4012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.7391
PM7_Total_Energy_ev	-4015.68267
PM7_Electronic_Energy_ev	-30455.52402
PM7_Dipole_Debye	3.02627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	323.25
PM7_COSMO_Volue_cubic_ang	399.71
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	2.291006544502618
OPENEYE_Name	~{N}-[2-[[(2~{R})-3-(3,5-dihydroxyphenoxy)-2-hydroxy-propyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1c(cc(cc1O)OCC(CNCCNC(=O)C(C)C)O)O
Canonical_SMILES	O[C@@H](COc1cc(O)cc(c1)O)CNCCNC(=O)C(C)C
InChI	1/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/f/h17H
InChI_3D	1S/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/t13-/m1/s1
AuxInfo	1/1/N:8,9,11,10,1,2,3,12,13,14,4,5,15,6,7,17,16,19,20,21,18,22/E:(1,2)(6,7)(11,12)(18,19)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s4;s5;s15;s6s13;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:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.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;1.7328,-.0038,0;1.2321,4.8764,0;0,3.0104,0;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;-1.7321,-.5038,0;2.1662,.2456,0;1.482,5.3094,0;
Duplicates	CHEMBL111305_s0_p0;CHEMBL1201977_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p0.sdf