CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111441_s0_p0_t0 (12465)

Formula C₁₀H₁₆N₂O₄

MW 228.25

InChIKey YRSCUAMRFSMJFN-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP 1.5136

PSA 109.58

MR 56.9722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.71186

PM7_Total_Energy_ev -2996.87489

PM7_Electronic_Energy_ev -17553.68826

PM7_Dipole_Debye 2.89123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 265.38

PM7_COSMO_Volue_cubic_ang 279.13

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 9.868

PM7_Global_Hardness_ev 4.934

PM7_Global_Softness_ev 0.20267531414673692

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.2335

PM7_Electrophilicity_ev 2.630626773408999

OPENEYE_Name (2~{S})-2-amino-6-(3-hydroxy-5-methyl-isoxazol-4-yl)hexanoic acid

SMILES c1(c(onc1O)C)CCCCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CCCCc1c(O)noc1C

InChI 1/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/f/h13-14H

InChI_3D 1S/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1

AuxInfo 1/1/N:5,7,8,6,9,2,1,10,3,4,12,11,15,13,16,14/E:(14,15)/F:5,7,8,6,9,2,1,10,3,4,12,11,15,16,13,14/rA:32cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s7;s8;s4s9;d3;s10;d4;s2s11;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s15;s16;/rC:;-.3065,.9518,0;1.0015,0,0;-2.136,-4.6301,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;-1.7665,-2.4247,0;-2.3554,-3.233,0;-2.9442,-4.0412,0;1.3133,.9518,0;-3.5331,-4.8495,0;-1.2219,-4.2245,0;.5008,1.5426,0;1.5883,-.8097,0;-2.2418,-5.6245,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.3624,-2.7192,0;-2.1707,-2.1303,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-3.3484,-3.7468,0;-4.0303,-4.7966,0;-3.3303,-5.3065,0;2.0856,-.7581,0;-1.8377,-5.9189,0;

Duplicates CHEMBL111441_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t0.sdf

Formula	C₁₀H₁₆N₂O₄
MW	228.25
InChIKey	YRSCUAMRFSMJFN-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	1.5136
PSA	109.58
MR	56.9722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.71186
PM7_Total_Energy_ev	-2996.87489
PM7_Electronic_Energy_ev	-17553.68826
PM7_Dipole_Debye	2.89123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	265.38
PM7_COSMO_Volue_cubic_ang	279.13
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	9.868
PM7_Global_Hardness_ev	4.934
PM7_Global_Softness_ev	0.20267531414673692
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.2335
PM7_Electrophilicity_ev	2.630626773408999
OPENEYE_Name	(2~{S})-2-amino-6-(3-hydroxy-5-methyl-isoxazol-4-yl)hexanoic acid
SMILES	c1(c(onc1O)C)CCCCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCCCc1c(O)noc1C
InChI	1/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/f/h13-14H
InChI_3D	1S/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
AuxInfo	1/1/N:5,7,8,6,9,2,1,10,3,4,12,11,15,13,16,14/E:(14,15)/F:5,7,8,6,9,2,1,10,3,4,12,11,15,16,13,14/rA:32cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s7;s8;s4s9;d3;s10;d4;s2s11;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s15;s16;/rC:;-.3065,.9518,0;1.0015,0,0;-2.136,-4.6301,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;-1.7665,-2.4247,0;-2.3554,-3.233,0;-2.9442,-4.0412,0;1.3133,.9518,0;-3.5331,-4.8495,0;-1.2219,-4.2245,0;.5008,1.5426,0;1.5883,-.8097,0;-2.2418,-5.6245,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.3624,-2.7192,0;-2.1707,-2.1303,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-3.3484,-3.7468,0;-4.0303,-4.7966,0;-3.3303,-5.3065,0;2.0856,-.7581,0;-1.8377,-5.9189,0;
Duplicates	CHEMBL111441_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t0.sdf