CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111524_s0_p0 (12559)

Formula C₁₄H₂₂N₂O₄

MW 282.34

InChIKey GKIGSXSLGFOQCN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 1.2748

PSA 101.82

MR 76.0682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.25102

PM7_Total_Energy_ev -3570.59305

PM7_Electronic_Energy_ev -23589.24394

PM7_Dipole_Debye 4.74912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 332.31

PM7_COSMO_Volue_cubic_ang 353.17

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.2685577847738982

OPENEYE_Name ~{N}-[2-[[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-2-methyl-propanamide

SMILES c1cc(c(cc1C(CNCCNC(=O)C(C)C)O)O)O

Canonical_SMILES O=C(C(C)C)NCCNC[C@H](c1ccc(c(c1)O)O)O

InChI 1/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/f/h16H

InChI_3D 1S/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/t13-/m1/s1

AuxInfo 1/1/N:8,9,1,2,11,10,3,12,14,4,5,6,13,7,16,15,18,19,20,17/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s12;s7s8s9;s7s10;s11s12;d7;s5;s6;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3243,-4.5075,0;5.3229,-5.509,0;3.3229,-5.5061,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;4.3229,-5.5075,0;3.459,-4.0063,0;3.4634,-1.0063,0;5.1911,-4.0088,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3236,-5.009,0;5.3222,-6.009,0;5.8229,-5.5097,0;3.3222,-6.0061,0;3.3236,-5.0061,0;2.8229,-5.5053,0;3.9605,-3.007,0;2.9605,-3.0055,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;4.3222,-6.0075,0;3.0257,-4.2556,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates CHEMBL111524_s0_p0;CHEMBL1201972_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p0.sdf

Formula	C₁₄H₂₂N₂O₄
MW	282.34
InChIKey	GKIGSXSLGFOQCN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	1.2748
PSA	101.82
MR	76.0682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.25102
PM7_Total_Energy_ev	-3570.59305
PM7_Electronic_Energy_ev	-23589.24394
PM7_Dipole_Debye	4.74912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	332.31
PM7_COSMO_Volue_cubic_ang	353.17
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.2685577847738982
OPENEYE_Name	~{N}-[2-[[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1cc(c(cc1C(CNCCNC(=O)C(C)C)O)O)O
Canonical_SMILES	O=C(C(C)C)NCCNC[C@H](c1ccc(c(c1)O)O)O
InChI	1/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/f/h16H
InChI_3D	1S/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/t13-/m1/s1
AuxInfo	1/1/N:8,9,1,2,11,10,3,12,14,4,5,6,13,7,16,15,18,19,20,17/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s12;s7s8s9;s7s10;s11s12;d7;s5;s6;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3243,-4.5075,0;5.3229,-5.509,0;3.3229,-5.5061,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;4.3229,-5.5075,0;3.459,-4.0063,0;3.4634,-1.0063,0;5.1911,-4.0088,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3236,-5.009,0;5.3222,-6.009,0;5.8229,-5.5097,0;3.3222,-6.0061,0;3.3236,-5.0061,0;2.8229,-5.5053,0;3.9605,-3.007,0;2.9605,-3.0055,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;4.3222,-6.0075,0;3.0257,-4.2556,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	CHEMBL111524_s0_p0;CHEMBL1201972_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p0.sdf