CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6414_p7 (2812)

Formula C₁₃H₂₃N₃O₄

MW 285.34

InChIKey YFBBUHJJUXXZOF-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 44

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -0.8364

PSA 114.35

MR 78.2406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.89988

PM7_Total_Energy_ev -3646.87018

PM7_Electronic_Energy_ev -27959.35452

PM7_Dipole_Debye 12.9655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.922

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 287.68

PM7_COSMO_Volue_cubic_ang 353.26

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 7.922

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 2.301770938580165

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

SMILES C(=O)(C1CCCN1C(=O)CNC(=O)C(CC(C)C)[NH3+])[O-]

Canonical_SMILES CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[NH3+])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/h14-15H

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)/p+1/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:m/E:m/rA:43cCCCCCCCCCCCCCNN+NOOOO-HHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-4.8305,2.3024,0;-4.4624,.9369,0;-.3675,3.0413,0;-3.465,2.6705,0;-2.9664,3.5373,0;-3.9637,1.8037,0;.5008,1.5426,0;-2.4677,4.4041,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;3.7208,.8236,0;.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;-4.5812,2.7358,0;-5.0798,1.869,0;-5.2639,2.5517,0;-4.8958,1.1863,0;-4.029,.6876,0;-4.7117,.5035,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.8984,2.9199,0;-3.0316,2.4212,0;-3.3997,3.7866,0;-3.5303,1.5544,0;-2.9011,4.6534,0;-2.0343,4.1548,0;-1.2351,4.0399,0;-2.2183,4.8375,0;

Duplicates ChEBI6414_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p7.sdf

Formula	C₁₃H₂₃N₃O₄
MW	285.34
InChIKey	YFBBUHJJUXXZOF-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	44
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-0.8364
PSA	114.35
MR	78.2406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.89988
PM7_Total_Energy_ev	-3646.87018
PM7_Electronic_Energy_ev	-27959.35452
PM7_Dipole_Debye	12.9655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.922
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	287.68
PM7_COSMO_Volue_cubic_ang	353.26
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	7.922
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	2.301770938580165
OPENEYE_Name	(2~{S})-1-[2-[[(2~{S})-2-azaniumyl-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1C(=O)CNC(=O)C(CC(C)C)[NH3+])[O-]
Canonical_SMILES	CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[NH3+])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/h14-15H
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)/p+1/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:m/E:m/rA:43cCCCCCCCCCCCCCNN+NOOOO-HHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-4.8305,2.3024,0;-4.4624,.9369,0;-.3675,3.0413,0;-3.465,2.6705,0;-2.9664,3.5373,0;-3.9637,1.8037,0;.5008,1.5426,0;-2.4677,4.4041,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;3.7208,.8236,0;.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;-4.5812,2.7358,0;-5.0798,1.869,0;-5.2639,2.5517,0;-4.8958,1.1863,0;-4.029,.6876,0;-4.7117,.5035,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.8984,2.9199,0;-3.0316,2.4212,0;-3.3997,3.7866,0;-3.5303,1.5544,0;-2.9011,4.6534,0;-2.0343,4.1548,0;-1.2351,4.0399,0;-2.2183,4.8375,0;
Duplicates	ChEBI6414_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6414_p7.sdf