CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6414_p0 (2811)

Formula C₁₃H₂₃N₃O₄

MW 285.34

InChIKey YFBBUHJJUXXZOF-HKZSAXFUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

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 -3.26

logP 0.5807

PSA 112.73

MR 76.9829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.86358

PM7_Total_Energy_ev -3648.56845

PM7_Electronic_Energy_ev -26175.8112

PM7_Dipole_Debye 3.64229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev 0.724

PM7_COSMO_Area_square_ang 317.31

PM7_COSMO_Volue_cubic_ang 358.73

PM7_Electron_Affinity_ev -0.724

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 10.194

PM7_Global_Hardness_ev 5.097

PM7_Global_Softness_ev 0.19619383951343927

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.27425

PM7_Electrophilicity_ev 1.8759200510103984

OPENEYE_Name (2~{S})-1-[2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)CNC(=O)C(CC(C)C)N)O

Canonical_SMILES CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N)C

InChI 1/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/f/h15,19H

InChI_3D 1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1

AuxInfo 1/1/N:8,9,4,5,6,11,10,13,12,7,2,3,1,15,16,14,18,19,17,20/E:(1,2)(19,20)/F:8,9,4,5,6,11,10,13,12,7,2,3,1,15,16,14,18,19,20,17/E:(1,2)/rA:43cCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;;;s2;;s3s11;s8s9s11;s2s6s7;s12;s3s10;d1;d2;d3;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s20;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.2013,5.4014,0;-5.5667,5.0333,0;-.3675,3.0413,0;-3.8331,4.036,0;-2.9664,3.5373,0;-4.6999,4.5347,0;.5008,1.5426,0;-3.465,2.6705,0;-1.2343,3.54,0;3.7208,.8236,0;1.3645,3.0439,0;-2.098,2.0386,0;3.0136,-.7575,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.7679,5.1521,0;-4.6347,5.6508,0;-3.9519,5.8348,0;-5.3174,5.4667,0;-5.8161,4.5999,0;-6.0001,5.2827,0;-.6169,2.6079,0;-.1182,3.4747,0;-3.5838,4.4694,0;-4.0825,3.6026,0;-2.717,3.9707,0;-4.9493,4.1013,0;-3.2144,2.2379,0;-3.965,2.6697,0;-1.2351,4.0399,0;3.47,-.9616,0;

Duplicates ChEBI6414_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p0.sdf

Formula	C₁₃H₂₃N₃O₄
MW	285.34
InChIKey	YFBBUHJJUXXZOF-HKZSAXFUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
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	-3.26
logP	0.5807
PSA	112.73
MR	76.9829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.86358
PM7_Total_Energy_ev	-3648.56845
PM7_Electronic_Energy_ev	-26175.8112
PM7_Dipole_Debye	3.64229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	0.724
PM7_COSMO_Area_square_ang	317.31
PM7_COSMO_Volue_cubic_ang	358.73
PM7_Electron_Affinity_ev	-0.724
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	10.194
PM7_Global_Hardness_ev	5.097
PM7_Global_Softness_ev	0.19619383951343927
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.27425
PM7_Electrophilicity_ev	1.8759200510103984
OPENEYE_Name	(2~{S})-1-[2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)CNC(=O)C(CC(C)C)N)O
Canonical_SMILES	CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N)C
InChI	1/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/f/h15,19H
InChI_3D	1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1
AuxInfo	1/1/N:8,9,4,5,6,11,10,13,12,7,2,3,1,15,16,14,18,19,17,20/E:(1,2)(19,20)/F:8,9,4,5,6,11,10,13,12,7,2,3,1,15,16,14,18,19,20,17/E:(1,2)/rA:43cCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;;;s2;;s3s11;s8s9s11;s2s6s7;s12;s3s10;d1;d2;d3;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s20;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.2013,5.4014,0;-5.5667,5.0333,0;-.3675,3.0413,0;-3.8331,4.036,0;-2.9664,3.5373,0;-4.6999,4.5347,0;.5008,1.5426,0;-3.465,2.6705,0;-1.2343,3.54,0;3.7208,.8236,0;1.3645,3.0439,0;-2.098,2.0386,0;3.0136,-.7575,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.7679,5.1521,0;-4.6347,5.6508,0;-3.9519,5.8348,0;-5.3174,5.4667,0;-5.8161,4.5999,0;-6.0001,5.2827,0;-.6169,2.6079,0;-.1182,3.4747,0;-3.5838,4.4694,0;-4.0825,3.6026,0;-2.717,3.9707,0;-4.9493,4.1013,0;-3.2144,2.2379,0;-3.965,2.6697,0;-1.2351,4.0399,0;3.47,-.9616,0;
Duplicates	ChEBI6414_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p0.sdf