CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21285_p0 (7303)

Formula C₅H₉NO₅

MW 163.13

InChIKey HBDWQSHEVMSFGY-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.87

logP -1.0658

PSA 120.85

MR 33.5618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.79207

PM7_Total_Energy_ev -2399.03299

PM7_Electronic_Energy_ev -11273.76881

PM7_Dipole_Debye 2.56379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.369

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 180.59

PM7_COSMO_Volue_cubic_ang 182.64

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 10.369

PM7_Energy_Gap_ev 10.422

PM7_Global_Hardness_ev 5.211

PM7_Global_Softness_ev 0.19190174630589138

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.30275

PM7_Electrophilicity_ev 2.552769526002687

OPENEYE_Name (2~{S},4~{R})-2-amino-4-hydroxy-pentanedioic acid

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)/f/h8,10H

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:3,4,5,1,2,6,11,9,7,10,8/rA:20cCCCCCNOOOOOHHHHHHHHH/rB:;;s1s3;s2s3;s4;d1;d2;s1;s2;s5;s3;s3;s4;s5;s6;s6;s9;s10;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;2.0981,-3.366,0;-.5,.866,0;2.9641,-1.866,0;.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;-.25,1.299,0;3.3971,-2.116,0;.9821,-3.1651,0;

Duplicates ChEBI21285_p0;ChEBI32811_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21285_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21285_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21285_p0.sdf

Formula	C₅H₉NO₅
MW	163.13
InChIKey	HBDWQSHEVMSFGY-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.87
logP	-1.0658
PSA	120.85
MR	33.5618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.79207
PM7_Total_Energy_ev	-2399.03299
PM7_Electronic_Energy_ev	-11273.76881
PM7_Dipole_Debye	2.56379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.369
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	180.59
PM7_COSMO_Volue_cubic_ang	182.64
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	10.369
PM7_Energy_Gap_ev	10.422
PM7_Global_Hardness_ev	5.211
PM7_Global_Softness_ev	0.19190174630589138
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.30275
PM7_Electrophilicity_ev	2.552769526002687
OPENEYE_Name	(2~{S},4~{R})-2-amino-4-hydroxy-pentanedioic acid
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)/f/h8,10H
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:3,4,5,1,2,6,11,9,7,10,8/rA:20cCCCCCNOOOOOHHHHHHHHH/rB:;;s1s3;s2s3;s4;d1;d2;s1;s2;s5;s3;s3;s4;s5;s6;s6;s9;s10;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;2.0981,-3.366,0;-.5,.866,0;2.9641,-1.866,0;.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;-.25,1.299,0;3.3971,-2.116,0;.9821,-3.1651,0;
Duplicates	ChEBI21285_p0;ChEBI32811_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21285_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21285_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21285_p0.sdf