CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17684 (6545)

Formula C₆H₇NO₅

MW 173.13

InChIKey ADZLWSMFHHHOBV-AKZBRJLWNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.0772

PSA 103.7

MR 37.8903

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.07744

PM7_Total_Energy_ev -2496.17878

PM7_Electronic_Energy_ev -11431.82248

PM7_Dipole_Debye 10.6268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.754

PM7_LUMO_Energy_ev 7.018

PM7_COSMO_Area_square_ang 194.36

PM7_COSMO_Volue_cubic_ang 194.96

PM7_Electron_Affinity_ev -7.018

PM7_Ionization_Energy_ev 1.754

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev 2.632

PM7_Electronigativity_ev -2.632

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 0.789720018239854

OPENEYE_Name (2~{S})-2-formamidopentanedioate

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)/p-2/fC6H7NO5/h7H/q-2

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:5,4,1,6,2,3,7,10,8,11,9,12/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCCNO-O-OOOHHHHHHH/rB:;;s2;s4;s3s5;s1s6;s2;s3;d1;d2;d3;s1;s4;s4;s5;s5;s6;s7;/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;-5,0,0;-2.366,-2.366,0;1,0,0;-5,-1.7321,0;-.634,-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;

Duplicates ChEBI17684

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17684.sdf

Formula	C₆H₇NO₅
MW	173.13
InChIKey	ADZLWSMFHHHOBV-AKZBRJLWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.0772
PSA	103.7
MR	37.8903
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.07744
PM7_Total_Energy_ev	-2496.17878
PM7_Electronic_Energy_ev	-11431.82248
PM7_Dipole_Debye	10.6268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.754
PM7_LUMO_Energy_ev	7.018
PM7_COSMO_Area_square_ang	194.36
PM7_COSMO_Volue_cubic_ang	194.96
PM7_Electron_Affinity_ev	-7.018
PM7_Ionization_Energy_ev	1.754
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	2.632
PM7_Electronigativity_ev	-2.632
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	0.789720018239854
OPENEYE_Name	(2~{S})-2-formamidopentanedioate
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)/p-2/fC6H7NO5/h7H/q-2
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:5,4,1,6,2,3,7,10,8,11,9,12/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCCNO-O-OOOHHHHHHH/rB:;;s2;s4;s3s5;s1s6;s2;s3;d1;d2;d3;s1;s4;s4;s5;s5;s6;s7;/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;-5,0,0;-2.366,-2.366,0;1,0,0;-5,-1.7321,0;-.634,-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;
Duplicates	ChEBI17684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17684.sdf