CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08378 (7975)

Formula C₁₄H₁₆N₂O₅

MW 292.29

InChIKey SUETUOGYOWOLNJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 1.0731

PSA 106.94

MR 78.1443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.26878

PM7_Total_Energy_ev -3785.36198

PM7_Electronic_Energy_ev -25581.37145

PM7_Dipole_Debye 1.87286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 299.45

PM7_COSMO_Volue_cubic_ang 333.74

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.155

PM7_Electronigativity_ev 4.155

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.089064012584705

OPENEYE_Name (4~{S})-4-[4-(2,5-dioxopyrrolidin-1-yl)anilino]-4-hydroxy-butanoic acid

SMILES c1cc(ccc1N2C(=O)CCC2=O)NC(CCC(=O)O)O

Canonical_SMILES O[C@H](Nc1ccc(cc1)N1C(=O)CCC1=O)CCC(=O)O

InChI 1/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1

AuxInfo 1/1/N:3,4,1,2,13,10,11,12,6,5,14,7,8,9,16,15,21,17,18,19,20/E:(1,2)(3,4)(6,7)(12,13)(18,19)(20,21)/F:3,4,1,2,13,10,11,12,6,5,14,7,8,9,16,15,21,17,18,20,19/E:(1,2)(3,4)(6,7)(12,13)(18,19)/rA:37cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s10;s9;s12;s13;s5s7s8;s6s14;d7;d8;d9;s9;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s20;s21;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;1.1239,8.652,0;;1.0015,0,0;.6252,7.7852,0;.1266,6.9185,0;-.3721,6.0517,0;.5008,1.5426,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.1239,8.6536,0;.6226,9.5173,0;-1.2389,6.5503,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.0586,7.5359,0;.1918,8.0346,0;.56,6.6691,0;-.3068,7.1678,0;-.6215,5.6183,0;.9273,5.8037,0;.8719,9.9507,0;-1.6715,6.2997,0;

Duplicates DB08378

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08378.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08378.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08378.sdf

Formula	C₁₄H₁₆N₂O₅
MW	292.29
InChIKey	SUETUOGYOWOLNJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	1.0731
PSA	106.94
MR	78.1443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.26878
PM7_Total_Energy_ev	-3785.36198
PM7_Electronic_Energy_ev	-25581.37145
PM7_Dipole_Debye	1.87286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	299.45
PM7_COSMO_Volue_cubic_ang	333.74
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.155
PM7_Electronigativity_ev	4.155
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.089064012584705
OPENEYE_Name	(4~{S})-4-[4-(2,5-dioxopyrrolidin-1-yl)anilino]-4-hydroxy-butanoic acid
SMILES	c1cc(ccc1N2C(=O)CCC2=O)NC(CCC(=O)O)O
Canonical_SMILES	O[C@H](Nc1ccc(cc1)N1C(=O)CCC1=O)CCC(=O)O
InChI	1/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1
AuxInfo	1/1/N:3,4,1,2,13,10,11,12,6,5,14,7,8,9,16,15,21,17,18,19,20/E:(1,2)(3,4)(6,7)(12,13)(18,19)(20,21)/F:3,4,1,2,13,10,11,12,6,5,14,7,8,9,16,15,21,17,18,20,19/E:(1,2)(3,4)(6,7)(12,13)(18,19)/rA:37cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s10;s9;s12;s13;s5s7s8;s6s14;d7;d8;d9;s9;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s20;s21;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;1.1239,8.652,0;;1.0015,0,0;.6252,7.7852,0;.1266,6.9185,0;-.3721,6.0517,0;.5008,1.5426,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.1239,8.6536,0;.6226,9.5173,0;-1.2389,6.5503,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.0586,7.5359,0;.1918,8.0346,0;.56,6.6691,0;-.3068,7.1678,0;-.6215,5.6183,0;.9273,5.8037,0;.8719,9.9507,0;-1.6715,6.2997,0;
Duplicates	DB08378
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08378.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08378.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08378.sdf