CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48309 (13941)

Formula C₆H₉NO₅

MW 175.14

InChIKey ADZLWSMFHHHOBV-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP 0.0772

PSA 103.7

MR 37.8903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.70836

PM7_Total_Energy_ev -2522.16055

PM7_Electronic_Energy_ev -12169.8059

PM7_Dipole_Debye 4.987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 194.09

PM7_COSMO_Volue_cubic_ang 196.43

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 10.482

PM7_Global_Hardness_ev 5.241

PM7_Global_Softness_ev 0.19080328181644723

PM7_Chemical_Potential_ev -5.216

PM7_Electronigativity_ev 5.216

PM7_Back_Donation_Energy_ev -1.31025

PM7_Electrophilicity_ev 2.5955596260255676

OPENEYE_Name (2~{S})-2-formamidopentanedioic acid

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

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

InChI 1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

AuxInfo 1/1/N:5,4,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:5,4,1,6,2,3,7,8,11,9,12,10/rA:21cCCCCCCNOOOOOHHHHHHHHH/rB:;;s2;s4;s3s5;s1s6;d1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s7;s11;s12;/rC:;-4.5,-.866,0;-1.5,-1.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-5,-1.7321,0;-.634,-2.366,0;-5,0,0;-2.366,-2.366,0;-.25,.433,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-.25,-1.299,0;-5.5,0,0;-2.366,-2.866,0;

Duplicates ChEBI48309

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48309.sdf

Formula	C₆H₉NO₅
MW	175.14
InChIKey	ADZLWSMFHHHOBV-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	0.0772
PSA	103.7
MR	37.8903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.70836
PM7_Total_Energy_ev	-2522.16055
PM7_Electronic_Energy_ev	-12169.8059
PM7_Dipole_Debye	4.987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	194.09
PM7_COSMO_Volue_cubic_ang	196.43
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	10.482
PM7_Global_Hardness_ev	5.241
PM7_Global_Softness_ev	0.19080328181644723
PM7_Chemical_Potential_ev	-5.216
PM7_Electronigativity_ev	5.216
PM7_Back_Donation_Energy_ev	-1.31025
PM7_Electrophilicity_ev	2.5955596260255676
OPENEYE_Name	(2~{S})-2-formamidopentanedioic acid
SMILES	C(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	O=CN[C@H](C(=O)O)CCC(=O)O
InChI	1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
AuxInfo	1/1/N:5,4,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:5,4,1,6,2,3,7,8,11,9,12,10/rA:21cCCCCCCNOOOOOHHHHHHHHH/rB:;;s2;s4;s3s5;s1s6;d1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s7;s11;s12;/rC:;-4.5,-.866,0;-1.5,-1.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-5,-1.7321,0;-.634,-2.366,0;-5,0,0;-2.366,-2.366,0;-.25,.433,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-.25,-1.299,0;-5.5,0,0;-2.366,-2.866,0;
Duplicates	ChEBI48309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48309.sdf