CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16338_s0_p0 (5567)

Formula C₅H₇NO₅

MW 161.11

InChIKey HBDWQSHEVMSFGY-AXNFEOKLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -1.0658

PSA 120.85

MR 33.5618

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.81589

PM7_Total_Energy_ev -2372.88417

PM7_Electronic_Energy_ev -10674.71095

PM7_Dipole_Debye 2.99205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.727

PM7_LUMO_Energy_ev 9.633

PM7_COSMO_Area_square_ang 176.16

PM7_COSMO_Volue_cubic_ang 177.32

PM7_Electron_Affinity_ev -9.633

PM7_Ionization_Energy_ev 1.727

PM7_Energy_Gap_ev 11.36

PM7_Global_Hardness_ev 5.68

PM7_Global_Softness_ev 0.176056338028169

PM7_Chemical_Potential_ev 3.953

PM7_Electronigativity_ev -3.953

PM7_Back_Donation_Energy_ev -1.42

PM7_Electrophilicity_ev 1.3755465669014084

OPENEYE_Name (2~{S},4~{S})-2-amino-4-hydroxy-pentanedioate

SMILES C(=O)(C(CC(C(=O)[O-])O)N)[O-]

Canonical_SMILES OC(=O)[C@H](C[C@@H](C(=O)O)O)N

InChI 1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/fC5H7NO5/q-2

InChI_3D 1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:18cCCCCCNO-O-OOOHHHHHHH/rB:;;s1s3;s2s3;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s6;s6;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;.7321,-2.7321,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.799,-.616,0;-1.366,.134,0;.9821,-3.1651,0;

Duplicates ChEBI16338_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16338_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16338_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16338_s0_p0.sdf

Formula	C₅H₇NO₅
MW	161.11
InChIKey	HBDWQSHEVMSFGY-AXNFEOKLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-1.0658
PSA	120.85
MR	33.5618
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.81589
PM7_Total_Energy_ev	-2372.88417
PM7_Electronic_Energy_ev	-10674.71095
PM7_Dipole_Debye	2.99205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.727
PM7_LUMO_Energy_ev	9.633
PM7_COSMO_Area_square_ang	176.16
PM7_COSMO_Volue_cubic_ang	177.32
PM7_Electron_Affinity_ev	-9.633
PM7_Ionization_Energy_ev	1.727
PM7_Energy_Gap_ev	11.36
PM7_Global_Hardness_ev	5.68
PM7_Global_Softness_ev	0.176056338028169
PM7_Chemical_Potential_ev	3.953
PM7_Electronigativity_ev	-3.953
PM7_Back_Donation_Energy_ev	-1.42
PM7_Electrophilicity_ev	1.3755465669014084
OPENEYE_Name	(2~{S},4~{S})-2-amino-4-hydroxy-pentanedioate
SMILES	C(=O)(C(CC(C(=O)[O-])O)N)[O-]
Canonical_SMILES	OC(=O)[C@H](C[C@@H](C(=O)O)O)N
InChI	1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/fC5H7NO5/q-2
InChI_3D	1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:18cCCCCCNO-O-OOOHHHHHHH/rB:;;s1s3;s2s3;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s6;s6;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;.7321,-2.7321,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.799,-.616,0;-1.366,.134,0;.9821,-3.1651,0;
Duplicates	ChEBI16338_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16338_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16338_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16338_s0_p0.sdf