CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112402_s0_p0_t1 (13597)

Formula C₇H₁₀N₂O₅

MW 202.17

InChIKey INULNDODUCRGHF-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.09

logP -2.3022

PSA 131.17

MR 45.7734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.03293

PM7_Total_Energy_ev -2841.24017

PM7_Electronic_Energy_ev -15586.11022

PM7_Dipole_Debye 8.82918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 202.42

PM7_COSMO_Volue_cubic_ang 214.82

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 9.399

PM7_Global_Hardness_ev 4.6995

PM7_Global_Softness_ev 0.21278859453133311

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.174875

PM7_Electrophilicity_ev 2.7885179540376637

OPENEYE_Name (2~{S})-2-azaniumyl-3-[5-(hydroxymethyl)-3-oxo-isoxazol-4-yl]propanoate

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

Canonical_SMILES OCc1o[nH]c(=O)c1C[C@@H](C(=O)O)[NH3+]

InChI 1/C7H10N2O5/c8-4(7(12)13)1-3-5(2-10)14-9-6(3)11/h4,10H,1-2,8H2,(H,9,11)(H,12,13)/f/h8-9H

InChI_3D 1S/C7H10N2O5/c8-4(7(12)13)1-3-5(2-10)14-9-6(3)11/h4,10H,1-2,8H2,(H,9,11)(H,12,13)/p+1/t4-/m0/s1

AuxInfo 1/1/N:5,6,1,7,2,3,4,9,8,14,11,10,12,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;s3;s7;s4;d3;d4;s2s8;s6;s5;s5;s6;s6;s7;s8;s9;s9;s9;s14;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;-.4753,-3.1997,0;1.5883,-.8097,0;.5446,-1.7998,0;.5008,1.5426,0;-2.2089,1.5691,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.412,.7848,0;-1.1034,1.736,0;-1.5818,-1.3221,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;-2.5803,1.2343,0;

Duplicates CHEMBL112402_s0_p0_t1;CHEMBL112402_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t1.sdf

Formula	C₇H₁₀N₂O₅
MW	202.17
InChIKey	INULNDODUCRGHF-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.09
logP	-2.3022
PSA	131.17
MR	45.7734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.03293
PM7_Total_Energy_ev	-2841.24017
PM7_Electronic_Energy_ev	-15586.11022
PM7_Dipole_Debye	8.82918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	202.42
PM7_COSMO_Volue_cubic_ang	214.82
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	9.399
PM7_Global_Hardness_ev	4.6995
PM7_Global_Softness_ev	0.21278859453133311
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.174875
PM7_Electrophilicity_ev	2.7885179540376637
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[5-(hydroxymethyl)-3-oxo-isoxazol-4-yl]propanoate
SMILES	c1(c(o[nH]c1=O)CO)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OCc1o[nH]c(=O)c1C[C@@H](C(=O)O)[NH3+]
InChI	1/C7H10N2O5/c8-4(7(12)13)1-3-5(2-10)14-9-6(3)11/h4,10H,1-2,8H2,(H,9,11)(H,12,13)/f/h8-9H
InChI_3D	1S/C7H10N2O5/c8-4(7(12)13)1-3-5(2-10)14-9-6(3)11/h4,10H,1-2,8H2,(H,9,11)(H,12,13)/p+1/t4-/m0/s1
AuxInfo	1/1/N:5,6,1,7,2,3,4,9,8,14,11,10,12,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;s3;s7;s4;d3;d4;s2s8;s6;s5;s5;s6;s6;s7;s8;s9;s9;s9;s14;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;-.4753,-3.1997,0;1.5883,-.8097,0;.5446,-1.7998,0;.5008,1.5426,0;-2.2089,1.5691,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.412,.7848,0;-1.1034,1.736,0;-1.5818,-1.3221,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;-2.5803,1.2343,0;
Duplicates	CHEMBL112402_s0_p0_t1;CHEMBL112402_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t1.sdf