CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112402_s0_p0_t0 (13596)

Formula C₇H₁₀N₂O₅

MW 202.17

InChIKey INULNDODUCRGHF-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.81

logP -0.4728

PSA 129.81

MR 43.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.30011

PM7_Total_Energy_ev -2841.78859

PM7_Electronic_Energy_ev -15511.84262

PM7_Dipole_Debye 2.86877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 207.1

PM7_COSMO_Volue_cubic_ang 223.6

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 9.662

PM7_Global_Hardness_ev 4.831

PM7_Global_Softness_ev 0.206996481059822

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.20775

PM7_Electrophilicity_ev 2.933655143862554

OPENEYE_Name (2~{S})-2-amino-3-[3-hydroxy-5-(hydroxymethyl)isoxazol-4-yl]propanoic acid

SMILES c1(c(onc1O)CO)CC(C(=O)O)N

Canonical_SMILES OCc1onc(c1C[C@@H](C(=O)O)N)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)/f/h11-12H

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)/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:5,6,1,7,2,3,4,9,8,14,12,13,10,11/rA:24cCCCCCCCNNOOOOOHHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s12;s13;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;.5008,1.5426,0;1.5883,-.8097,0;.5446,-1.7998,0;-2.2089,1.5691,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-1.5818,-1.3221,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;2.0856,-.7581,0;.9488,-2.0942,0;-2.5803,1.2343,0;

Duplicates CHEMBL112402_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t0.sdf

Formula	C₇H₁₀N₂O₅
MW	202.17
InChIKey	INULNDODUCRGHF-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.81
logP	-0.4728
PSA	129.81
MR	43.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.30011
PM7_Total_Energy_ev	-2841.78859
PM7_Electronic_Energy_ev	-15511.84262
PM7_Dipole_Debye	2.86877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	207.1
PM7_COSMO_Volue_cubic_ang	223.6
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	9.662
PM7_Global_Hardness_ev	4.831
PM7_Global_Softness_ev	0.206996481059822
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.20775
PM7_Electrophilicity_ev	2.933655143862554
OPENEYE_Name	(2~{S})-2-amino-3-[3-hydroxy-5-(hydroxymethyl)isoxazol-4-yl]propanoic acid
SMILES	c1(c(onc1O)CO)CC(C(=O)O)N
Canonical_SMILES	OCc1onc(c1C[C@@H](C(=O)O)N)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)/f/h11-12H
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)/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:5,6,1,7,2,3,4,9,8,14,12,13,10,11/rA:24cCCCCCCCNNOOOOOHHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s12;s13;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;.5008,1.5426,0;1.5883,-.8097,0;.5446,-1.7998,0;-2.2089,1.5691,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-1.5818,-1.3221,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;2.0856,-.7581,0;.9488,-2.0942,0;-2.5803,1.2343,0;
Duplicates	CHEMBL112402_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112402_s0_p0_t0.sdf