CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112402_s0_p7_t0 (13598)

Formula C₇H₉N₂O₅

MW 201.16

InChIKey INULNDODUCRGHF-VSCNEBBWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.56

logP -1.8899

PSA 131.43

MR 44.9707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.50614

PM7_Total_Energy_ev -2829.95714

PM7_Electronic_Energy_ev -15468.94497

PM7_Dipole_Debye 4.47217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.243

PM7_LUMO_Energy_ev 3.568

PM7_COSMO_Area_square_ang 196.26

PM7_COSMO_Volue_cubic_ang 213.1

PM7_Electron_Affinity_ev -3.568

PM7_Ionization_Energy_ev 5.243

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -0.8375

PM7_Electronigativity_ev 0.8375

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 0.07960574849619793

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

SMILES c1(c(onc1[O-])CO)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OCc1onc(c1C[C@@H](C(=O)O)[NH3+])O

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)/p-1/fC7H9N2O5/h8H/q-1

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:5,6,1,7,2,3,4,9,8,14,12,10,13,11/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNN+OOO-O-OHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s14;s9;/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;.5446,-1.7998,0;.5008,1.5426,0;1.5883,-.8097,0;-.4753,-3.1997,0;-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;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.5803,1.2343,0;-2.061,-2.8289,0;

Duplicates CHEMBL112402_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p7_t0.sdf

Formula	C₇H₉N₂O₅
MW	201.16
InChIKey	INULNDODUCRGHF-VSCNEBBWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.56
logP	-1.8899
PSA	131.43
MR	44.9707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.50614
PM7_Total_Energy_ev	-2829.95714
PM7_Electronic_Energy_ev	-15468.94497
PM7_Dipole_Debye	4.47217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.243
PM7_LUMO_Energy_ev	3.568
PM7_COSMO_Area_square_ang	196.26
PM7_COSMO_Volue_cubic_ang	213.1
PM7_Electron_Affinity_ev	-3.568
PM7_Ionization_Energy_ev	5.243
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-0.8375
PM7_Electronigativity_ev	0.8375
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	0.07960574849619793
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[5-(hydroxymethyl)-3-oxido-isoxazol-4-yl]propanoate
SMILES	c1(c(onc1[O-])CO)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OCc1onc(c1C[C@@H](C(=O)O)[NH3+])O
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)/p-1/fC7H9N2O5/h8H/q-1
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:5,6,1,7,2,3,4,9,8,14,12,10,13,11/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNN+OOO-O-OHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s14;s9;/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;.5446,-1.7998,0;.5008,1.5426,0;1.5883,-.8097,0;-.4753,-3.1997,0;-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;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.5803,1.2343,0;-2.061,-2.8289,0;
Duplicates	CHEMBL112402_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p7_t0.sdf