CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03319_p0_t1 (3603)

Formula C₁₀H₁₆N₂O₄

MW 228.25

InChIKey PIXJURSCCVBKRF-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP -0.497

PSA 110.94

MR 58.9156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.82055

PM7_Total_Energy_ev -2996.21032

PM7_Electronic_Energy_ev -19386.36361

PM7_Dipole_Debye 8.14789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 235.01

PM7_COSMO_Volue_cubic_ang 269.03

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.7024935956879563

OPENEYE_Name (2~{S})-2-azaniumyl-3-(5-~{tert}-butyl-3-oxo-isoxazol-4-yl)propanoate

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

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1c(o[nH]c1=O)C(C)(C)C

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/h11-12H

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)/p+1/t6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,10,12,11,14,13,15,16/E:(1,2,3)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;s4s8;s2s5s6s7;s3;s9;s4;d3;d4;s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s12;s12;/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;-.9169,-3.8059,0;1.5883,-.8097,0;.103,-2.406,0;.5008,1.5426,0;-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;1.789,1.1056,0;-2.6123,-2.7365,0;-1.8041,-3.3253,0;-2.5026,-3.435,0;

Duplicates DB03319_p0_t1;DB03319_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03319_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03319_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03319_p0_t1.sdf

Formula	C₁₀H₁₆N₂O₄
MW	228.25
InChIKey	PIXJURSCCVBKRF-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	-0.497
PSA	110.94
MR	58.9156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.82055
PM7_Total_Energy_ev	-2996.21032
PM7_Electronic_Energy_ev	-19386.36361
PM7_Dipole_Debye	8.14789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	235.01
PM7_COSMO_Volue_cubic_ang	269.03
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.7024935956879563
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(5-~{tert}-butyl-3-oxo-isoxazol-4-yl)propanoate
SMILES	c1(c(o[nH]c1=O)C(C)(C)C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1c(o[nH]c1=O)C(C)(C)C
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/h11-12H
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)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,10,12,11,14,13,15,16/E:(1,2,3)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;s4s8;s2s5s6s7;s3;s9;s4;d3;d4;s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s12;s12;/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;-.9169,-3.8059,0;1.5883,-.8097,0;.103,-2.406,0;.5008,1.5426,0;-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;1.789,1.1056,0;-2.6123,-2.7365,0;-1.8041,-3.3253,0;-2.5026,-3.435,0;
Duplicates	DB03319_p0_t1;DB03319_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03319_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03319_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03319_p0_t1.sdf