CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27657 (7743)

Formula C₉H₁₃NO₆

MW 231.2

InChIKey XTOKIEIBKARFSZ-IGJDIBMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -0.2094

PSA 120.77

MR 52.1223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.96668

PM7_Total_Energy_ev -3240.10366

PM7_Electronic_Energy_ev -18007.92155

PM7_Dipole_Debye 4.56226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.341

PM7_LUMO_Energy_ev 0.067

PM7_COSMO_Area_square_ang 256.18

PM7_COSMO_Volue_cubic_ang 267.66

PM7_Electron_Affinity_ev -0.067

PM7_Ionization_Energy_ev 10.341

PM7_Energy_Gap_ev 10.408

PM7_Global_Hardness_ev 5.204

PM7_Global_Softness_ev 0.1921598770176787

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.301

PM7_Electrophilicity_ev 2.5354313028439663

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

SMILES C(=O)CCC(C(=O)O)NC(=O)CCC(=O)O

Canonical_SMILES O=CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O

InChI 1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/f/h10,13,15H

InChI_3D 1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:5,8,6,7,1,9,2,3,4,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:5,8,6,7,1,9,2,3,4,10,11,12,15,13,16,14/rA:29cCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;;s1;s2;s3s6;s5;s4s8;s2s9;d1;d2;d3;d4;s3;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;/rC:;-3,-3.4641,0;-4.5,-6.0622,0;-.634,-3.0981,0;-.5,-.866,0;-3.5,-4.3301,0;-4,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.5,-2.5981,0;-4,-6.9282,0;-.634,-4.0981,0;-5.5,-6.0622,0;.2321,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-5.75,-6.4952,0;.6651,-2.8481,0;

Duplicates ChEBI27657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27657.sdf

Formula	C₉H₁₃NO₆
MW	231.2
InChIKey	XTOKIEIBKARFSZ-IGJDIBMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-0.2094
PSA	120.77
MR	52.1223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.96668
PM7_Total_Energy_ev	-3240.10366
PM7_Electronic_Energy_ev	-18007.92155
PM7_Dipole_Debye	4.56226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.341
PM7_LUMO_Energy_ev	0.067
PM7_COSMO_Area_square_ang	256.18
PM7_COSMO_Volue_cubic_ang	267.66
PM7_Electron_Affinity_ev	-0.067
PM7_Ionization_Energy_ev	10.341
PM7_Energy_Gap_ev	10.408
PM7_Global_Hardness_ev	5.204
PM7_Global_Softness_ev	0.1921598770176787
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.301
PM7_Electrophilicity_ev	2.5354313028439663
OPENEYE_Name	(2~{S})-2-(3-carboxypropanoylamino)-5-oxo-pentanoic acid
SMILES	C(=O)CCC(C(=O)O)NC(=O)CCC(=O)O
Canonical_SMILES	O=CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
InChI	1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/f/h10,13,15H
InChI_3D	1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:5,8,6,7,1,9,2,3,4,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:5,8,6,7,1,9,2,3,4,10,11,12,15,13,16,14/rA:29cCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;;s1;s2;s3s6;s5;s4s8;s2s9;d1;d2;d3;d4;s3;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;/rC:;-3,-3.4641,0;-4.5,-6.0622,0;-.634,-3.0981,0;-.5,-.866,0;-3.5,-4.3301,0;-4,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.5,-2.5981,0;-4,-6.9282,0;-.634,-4.0981,0;-5.5,-6.0622,0;.2321,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-5.75,-6.4952,0;.6651,-2.8481,0;
Duplicates	ChEBI27657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27657.sdf