CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI269 (116)

Formula C₁₃H₂₃N₃O₅

MW 301.34

InChIKey GREPICCJTJBJKO-QQEDBVETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.5595

PSA 124.6

MR 75.3819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.8666

PM7_Total_Energy_ev -3944.83809

PM7_Electronic_Energy_ev -27006.13188

PM7_Dipole_Debye 4.26304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 351.63

PM7_COSMO_Volue_cubic_ang 376.75

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 9.869

PM7_Global_Hardness_ev 4.9345

PM7_Global_Softness_ev 0.2026547775863816

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.233625

PM7_Electrophilicity_ev 2.3234098946195156

OPENEYE_Name (2~{R})-2-[[(2~{S})-2,6-diacetamidohexanoyl]amino]propanoic acid

SMILES C(=O)(C)NCCCCC(C(=O)NC(C(=O)O)C)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCCCNC(=O)C

InChI 1/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/f/h14-16,20H

InChI_3D 1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1

AuxInfo 1/1/N:7,5,6,8,9,10,11,13,1,2,12,3,4,14,16,15,17,18,19,20,21/E:(20,21)/F:7,5,6,8,9,10,11,13,1,2,12,3,4,14,16,15,17,18,19,21,20/rA:44cCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s8;s8;s9;s3s10;s4s7;s1s11;s2s12;s3s13;d1;d2;d3;d4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;/rC:;-6.366,2.366,0;-5.5,-.134,0;-7.366,-1.634,0;-.5,-.866,0;-6.366,3.366,0;-6.366,-2.634,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.366,-1.634,0;-.5,.866,0;-5.5,1.866,0;-6.366,-.634,0;1,0,0;-7.2321,1.866,0;-4.634,-.634,0;-7.866,-.7679,0;-7.866,-2.5,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.866,3.366,0;-5.866,3.366,0;-6.366,3.866,0;-5.866,-2.634,0;-6.866,-2.634,0;-6.366,-3.134,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-6,.866,0;-5.866,-1.634,0;-.25,1.299,0;-5.067,2.116,0;-6.799,-.384,0;-8.366,-2.5,0;

Duplicates ChEBI269

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI269.sdf

Formula	C₁₃H₂₃N₃O₅
MW	301.34
InChIKey	GREPICCJTJBJKO-QQEDBVETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.5595
PSA	124.6
MR	75.3819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.8666
PM7_Total_Energy_ev	-3944.83809
PM7_Electronic_Energy_ev	-27006.13188
PM7_Dipole_Debye	4.26304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	351.63
PM7_COSMO_Volue_cubic_ang	376.75
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	9.869
PM7_Global_Hardness_ev	4.9345
PM7_Global_Softness_ev	0.2026547775863816
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.233625
PM7_Electrophilicity_ev	2.3234098946195156
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2,6-diacetamidohexanoyl]amino]propanoic acid
SMILES	C(=O)(C)NCCCCC(C(=O)NC(C(=O)O)C)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCCCNC(=O)C
InChI	1/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/f/h14-16,20H
InChI_3D	1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1
AuxInfo	1/1/N:7,5,6,8,9,10,11,13,1,2,12,3,4,14,16,15,17,18,19,20,21/E:(20,21)/F:7,5,6,8,9,10,11,13,1,2,12,3,4,14,16,15,17,18,19,21,20/rA:44cCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s8;s8;s9;s3s10;s4s7;s1s11;s2s12;s3s13;d1;d2;d3;d4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;/rC:;-6.366,2.366,0;-5.5,-.134,0;-7.366,-1.634,0;-.5,-.866,0;-6.366,3.366,0;-6.366,-2.634,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.366,-1.634,0;-.5,.866,0;-5.5,1.866,0;-6.366,-.634,0;1,0,0;-7.2321,1.866,0;-4.634,-.634,0;-7.866,-.7679,0;-7.866,-2.5,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.866,3.366,0;-5.866,3.366,0;-6.366,3.866,0;-5.866,-2.634,0;-6.866,-2.634,0;-6.366,-3.134,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-6,.866,0;-5.866,-1.634,0;-.25,1.299,0;-5.067,2.116,0;-6.799,-.384,0;-8.366,-2.5,0;
Duplicates	ChEBI269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI269.sdf