CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11821_p0 (9544)

Formula C₁₄H₁₇N₃O₄

MW 291.31

InChIKey BIZKIHUJGMSVFD-YDDJAZEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP 0.4583

PSA 112.73

MR 77.6564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.34798

PM7_Total_Energy_ev -3689.40496

PM7_Electronic_Energy_ev -25315.39641

PM7_Dipole_Debye 7.42338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 310.89

PM7_COSMO_Volue_cubic_ang 341.69

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 3.06944320933304

OPENEYE_Name (2~{S},4~{R})-1-(2-aminoacetyl)-4-benzamido-pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)C(=O)NC2CC(N(C2)C(=O)CN)C(=O)O

Canonical_SMILES NCC(=O)N1C[C@@H](C[C@H]1C(=O)O)NC(=O)c1ccccc1

InChI 1/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/f/h16,20H

InChI_3D 1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,14,11,6,13,12,9,7,8,16,17,15,20,18,19,21/E:(2,3)(4,5)(20,21)/F:1,2,3,4,5,10,14,11,6,13,12,9,7,8,16,17,15,20,18,21,19/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s8s10;s10s11;s9;s9s11s12;s14;s7s13;d7;d8;d9;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s14;s16;s16;s17;s21;/rC:5.9638,-1.9488,0;5.659,-.9963,0;5.2956,-2.6928,0;4.6761,-.7857,0;4.3127,-2.4822,0;3.998,-1.5276,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.3645,3.0439,0;.5008,1.5426,0;2.2298,3.5452,0;2.7127,-.3666,0;2.3498,-2.0602,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;6.4527,-2.0535,0;5.9947,-.6258,0;5.45,-3.1684,0;4.5238,-.3095,0;3.9786,-2.8543,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;2.229,4.0452,0;2.6632,3.2959,0;3.0478,.0044,0;-2.4677,-.9566,0;

Duplicates DB11821_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11821_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11821_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11821_p0.sdf

Formula	C₁₄H₁₇N₃O₄
MW	291.31
InChIKey	BIZKIHUJGMSVFD-YDDJAZEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	0.4583
PSA	112.73
MR	77.6564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.34798
PM7_Total_Energy_ev	-3689.40496
PM7_Electronic_Energy_ev	-25315.39641
PM7_Dipole_Debye	7.42338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	310.89
PM7_COSMO_Volue_cubic_ang	341.69
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	3.06944320933304
OPENEYE_Name	(2~{S},4~{R})-1-(2-aminoacetyl)-4-benzamido-pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)NC2CC(N(C2)C(=O)CN)C(=O)O
Canonical_SMILES	NCC(=O)N1C[C@@H](C[C@H]1C(=O)O)NC(=O)c1ccccc1
InChI	1/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/f/h16,20H
InChI_3D	1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,14,11,6,13,12,9,7,8,16,17,15,20,18,19,21/E:(2,3)(4,5)(20,21)/F:1,2,3,4,5,10,14,11,6,13,12,9,7,8,16,17,15,20,18,21,19/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s8s10;s10s11;s9;s9s11s12;s14;s7s13;d7;d8;d9;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s14;s16;s16;s17;s21;/rC:5.9638,-1.9488,0;5.659,-.9963,0;5.2956,-2.6928,0;4.6761,-.7857,0;4.3127,-2.4822,0;3.998,-1.5276,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.3645,3.0439,0;.5008,1.5426,0;2.2298,3.5452,0;2.7127,-.3666,0;2.3498,-2.0602,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;6.4527,-2.0535,0;5.9947,-.6258,0;5.45,-3.1684,0;4.5238,-.3095,0;3.9786,-2.8543,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;2.229,4.0452,0;2.6632,3.2959,0;3.0478,.0044,0;-2.4677,-.9566,0;
Duplicates	DB11821_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11821_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11821_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11821_p0.sdf