CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49260_p0 (14210)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey MKYPKZSGLSOGLL-NLRSHAIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.79

logP 0.2507

PSA 129.72

MR 54.6297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.3995

PM7_Total_Energy_ev -3171.97082

PM7_Electronic_Energy_ev -18141.182

PM7_Dipole_Debye 5.84674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 268.3

PM7_COSMO_Volue_cubic_ang 279.88

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 10.348

PM7_Global_Hardness_ev 5.174

PM7_Global_Softness_ev 0.1932740626207963

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.2935

PM7_Electrophilicity_ev 2.3325830112098958

OPENEYE_Name (2~{S})-2-amino-5-(3-carboxypropylamino)-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NCCCC(=O)O

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

InChI 1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H

InChI_3D 1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:7,5,6,4,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:7,5,6,4,8,9,1,2,3,10,11,12,15,13,16,14/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s3s6;s9;s1s8;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s15;s16;/rC:;1.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;2.5,4.3301,0;-.634,-4.0981,0;1,5.1962,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;1.433,3.2141,0;.567,3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;1.25,5.6292,0;.6651,-2.8481,0;

Duplicates ChEBI49260_p0;ChEBI178402_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p0.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	MKYPKZSGLSOGLL-NLRSHAIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.79
logP	0.2507
PSA	129.72
MR	54.6297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.3995
PM7_Total_Energy_ev	-3171.97082
PM7_Electronic_Energy_ev	-18141.182
PM7_Dipole_Debye	5.84674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	268.3
PM7_COSMO_Volue_cubic_ang	279.88
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	10.348
PM7_Global_Hardness_ev	5.174
PM7_Global_Softness_ev	0.1932740626207963
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.2935
PM7_Electrophilicity_ev	2.3325830112098958
OPENEYE_Name	(2~{S})-2-amino-5-(3-carboxypropylamino)-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NCCCC(=O)O
Canonical_SMILES	O=C(CC[C@@H](C(=O)O)N)NCCCC(=O)O
InChI	1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H
InChI_3D	1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:7,5,6,4,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:7,5,6,4,8,9,1,2,3,10,11,12,15,13,16,14/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s3s6;s9;s1s8;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s15;s16;/rC:;1.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;2.5,4.3301,0;-.634,-4.0981,0;1,5.1962,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;1.433,3.2141,0;.567,3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;1.25,5.6292,0;.6651,-2.8481,0;
Duplicates	ChEBI49260_p0;ChEBI178402_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p0.sdf