CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111441_s0_p0_t1 (12466)

Formula C₁₀H₁₆N₂O₄

MW 228.25

InChIKey YRSCUAMRFSMJFN-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP -0.3158

PSA 110.94

MR 59.0326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.86599

PM7_Total_Energy_ev -2995.95578

PM7_Electronic_Energy_ev -17690.46523

PM7_Dipole_Debye 7.82463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 261.19

PM7_COSMO_Volue_cubic_ang 273.29

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 2.478907548401131

OPENEYE_Name (2~{S})-2-azaniumyl-6-(5-methyl-3-oxo-isoxazol-4-yl)hexanoate

SMILES c1(c(o[nH]c1=O)C)CCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CCCCc1c(C)o[nH]c1=O

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/h11-12H

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)/p+1/t8-/m0/s1

AuxInfo 1/1/N:5,7,8,6,9,2,1,10,3,4,12,11,14,13,15,16/E:(14,15)/F:m/E:m/rA:32cCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s7;s8;s4s9;s3;s10;s4;d3;d4;s2s11;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/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;-2.2418,-5.6245,0;1.5883,-.8097,0;-1.2219,-4.2245,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-3.3484,-3.7468,0;1.789,1.1056,0;-3.9372,-4.555,0;-3.129,-5.1439,0;-3.8275,-5.2536,0;

Duplicates CHEMBL111441_s0_p0_t1;CHEMBL111441_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t1.sdf

Formula	C₁₀H₁₆N₂O₄
MW	228.25
InChIKey	YRSCUAMRFSMJFN-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	-0.3158
PSA	110.94
MR	59.0326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.86599
PM7_Total_Energy_ev	-2995.95578
PM7_Electronic_Energy_ev	-17690.46523
PM7_Dipole_Debye	7.82463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	261.19
PM7_COSMO_Volue_cubic_ang	273.29
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	2.478907548401131
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(5-methyl-3-oxo-isoxazol-4-yl)hexanoate
SMILES	c1(c(o[nH]c1=O)C)CCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCCCc1c(C)o[nH]c1=O
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/h11-12H
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)/p+1/t8-/m0/s1
AuxInfo	1/1/N:5,7,8,6,9,2,1,10,3,4,12,11,14,13,15,16/E:(14,15)/F:m/E:m/rA:32cCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s7;s8;s4s9;s3;s10;s4;d3;d4;s2s11;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/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;-2.2418,-5.6245,0;1.5883,-.8097,0;-1.2219,-4.2245,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-3.3484,-3.7468,0;1.789,1.1056,0;-3.9372,-4.555,0;-3.129,-5.1439,0;-3.8275,-5.2536,0;
Duplicates	CHEMBL111441_s0_p0_t1;CHEMBL111441_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p0_t1.sdf