CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34017_p0 (10605)

Formula C₈H₁₀N₂O₅

MW 214.18

InChIKey JDNMYUBSFDGCSX-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.08

logP 0.3359

PSA 126.65

MR 47.4875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.40875

PM7_Total_Energy_ev -2965.43211

PM7_Electronic_Energy_ev -16620.60544

PM7_Dipole_Debye 2.6955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 218.62

PM7_COSMO_Volue_cubic_ang 240.18

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -5.5565

PM7_Electronigativity_ev 5.5565

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 3.4164758492862677

OPENEYE_Name 4-[(2~{S})-2-amino-2-carboxy-ethyl]-5-methyl-isoxazole-3-carboxylic acid

SMILES c1(c(noc1C)C(=O)O)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)Cc1c(C)onc1C(=O)O

InChI 1/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:6,7,3,1,8,2,5,4,10,9,12,15,11,14,13/E:(11,12)(13,14)/F:6,7,3,1,8,2,5,4,10,9,15,12,14,11,13/rA:25cCCCCCCCCNNOOOOOHHHHHHHHHH/rB:s1;d1;s2;;s3;s1;s5s7;d2;s8;d4;d5;s3s9;s4;s5;s6;s6;s6;s7;s7;s8;s10;s10;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.7665,-2.4247,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-.3694,-2.2053,0;1.1805,-1.7228,0;-1.361,-3.3388,0;.5008,1.5426,0;2.583,-.7064,0;-2.7609,-2.3189,0;-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;-.4224,-2.7025,0;.0876,-2.0026,0;2.8764,-1.1113,0;-3.0553,-2.723,0;

Duplicates ChEBI34017_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p0.sdf

Formula	C₈H₁₀N₂O₅
MW	214.18
InChIKey	JDNMYUBSFDGCSX-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.08
logP	0.3359
PSA	126.65
MR	47.4875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.40875
PM7_Total_Energy_ev	-2965.43211
PM7_Electronic_Energy_ev	-16620.60544
PM7_Dipole_Debye	2.6955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	218.62
PM7_COSMO_Volue_cubic_ang	240.18
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-5.5565
PM7_Electronigativity_ev	5.5565
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	3.4164758492862677
OPENEYE_Name	4-[(2~{S})-2-amino-2-carboxy-ethyl]-5-methyl-isoxazole-3-carboxylic acid
SMILES	c1(c(noc1C)C(=O)O)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)Cc1c(C)onc1C(=O)O
InChI	1/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:6,7,3,1,8,2,5,4,10,9,12,15,11,14,13/E:(11,12)(13,14)/F:6,7,3,1,8,2,5,4,10,9,15,12,14,11,13/rA:25cCCCCCCCCNNOOOOOHHHHHHHHHH/rB:s1;d1;s2;;s3;s1;s5s7;d2;s8;d4;d5;s3s9;s4;s5;s6;s6;s6;s7;s7;s8;s10;s10;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.7665,-2.4247,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-.3694,-2.2053,0;1.1805,-1.7228,0;-1.361,-3.3388,0;.5008,1.5426,0;2.583,-.7064,0;-2.7609,-2.3189,0;-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;-.4224,-2.7025,0;.0876,-2.0026,0;2.8764,-1.1113,0;-3.0553,-2.723,0;
Duplicates	ChEBI34017_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p0.sdf