CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34019_p0_t0 (10610)

Formula C₁₀H₁₆N₂O₄

MW 228.25

InChIKey PIXJURSCCVBKRF-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP 1.3324

PSA 109.58

MR 56.8552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.7089

PM7_Total_Energy_ev -2996.82085

PM7_Electronic_Energy_ev -19187.28841

PM7_Dipole_Debye 3.51423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 241.45

PM7_COSMO_Volue_cubic_ang 278.63

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 9.718

PM7_Global_Hardness_ev 4.859

PM7_Global_Softness_ev 0.20580366330520683

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.21475

PM7_Electrophilicity_ev 2.6482124922823624

OPENEYE_Name (2~{S})-2-amino-3-(5-~{tert}-butyl-3-hydroxy-isoxazol-4-yl)propanoic acid

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

Canonical_SMILES OC(=O)[C@H](Cc1c(O)noc1C(C)(C)C)N

InChI 1/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/f/h13-14H

InChI_3D 1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,10,12,11,15,13,16,14/E:(1,2,3)(14,15)/F:5,6,7,8,1,9,2,3,4,10,12,11,15,16,13,14/E:(1,2,3)/rA:32cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;s4s8;s2s5s6s7;d3;s9;d4;s2s11;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s12;s12;s15;s16;/rC:;-.3065,.9518,0;1.0015,0,0;-.8111,-2.8115,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.0305,-1.4144,0;-1.6193,-2.2227,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2082,-3.0309,0;.103,-2.406,0;.5008,1.5426,0;1.5883,-.8097,0;-.9169,-3.8059,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.4346,-1.12,0;-.6264,-1.7089,0;-2.0235,-1.9283,0;-2.0054,-3.488,0;-2.7054,-2.978,0;2.0856,-.7581,0;-.5128,-4.1003,0;

Duplicates ChEBI34019_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34019_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34019_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34019_p0_t0.sdf

Formula	C₁₀H₁₆N₂O₄
MW	228.25
InChIKey	PIXJURSCCVBKRF-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	1.3324
PSA	109.58
MR	56.8552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.7089
PM7_Total_Energy_ev	-2996.82085
PM7_Electronic_Energy_ev	-19187.28841
PM7_Dipole_Debye	3.51423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	241.45
PM7_COSMO_Volue_cubic_ang	278.63
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	9.718
PM7_Global_Hardness_ev	4.859
PM7_Global_Softness_ev	0.20580366330520683
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.21475
PM7_Electrophilicity_ev	2.6482124922823624
OPENEYE_Name	(2~{S})-2-amino-3-(5-~{tert}-butyl-3-hydroxy-isoxazol-4-yl)propanoic acid
SMILES	c1(c(onc1O)C(C)(C)C)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1c(O)noc1C(C)(C)C)N
InChI	1/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/f/h13-14H
InChI_3D	1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,10,12,11,15,13,16,14/E:(1,2,3)(14,15)/F:5,6,7,8,1,9,2,3,4,10,12,11,15,16,13,14/E:(1,2,3)/rA:32cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;s4s8;s2s5s6s7;d3;s9;d4;s2s11;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s12;s12;s15;s16;/rC:;-.3065,.9518,0;1.0015,0,0;-.8111,-2.8115,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.0305,-1.4144,0;-1.6193,-2.2227,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2082,-3.0309,0;.103,-2.406,0;.5008,1.5426,0;1.5883,-.8097,0;-.9169,-3.8059,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.4346,-1.12,0;-.6264,-1.7089,0;-2.0235,-1.9283,0;-2.0054,-3.488,0;-2.7054,-2.978,0;2.0856,-.7581,0;-.5128,-4.1003,0;
Duplicates	ChEBI34019_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34019_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34019_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34019_p0_t0.sdf