CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16439_p0 (5645)

Formula C₅H₉NO₄

MW 147.13

InChIKey XYUPSBLFPTWJLC-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.6

logP -0.4754

PSA 86.63

MR 32.4943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.9021

PM7_Total_Energy_ev -2103.55318

PM7_Electronic_Energy_ev -9406.86821

PM7_Dipole_Debye 3.19217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 175.46

PM7_COSMO_Volue_cubic_ang 170.01

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 10.355

PM7_Global_Hardness_ev 5.1775

PM7_Global_Softness_ev 0.19314340898116852

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.294375

PM7_Electrophilicity_ev 2.1056716803476583

OPENEYE_Name (2~{R})-2-(carboxymethylamino)propanoic acid

SMILES C(=O)(CNC(C(=O)O)C)O

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

InChI 1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1;s2s3;s4s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-3,-1.7321,0;-2,-2.7321,0;-.5,-.866,0;-2,-1.7321,0;-1,-1.7321,0;1,0,0;-3.5,-.866,0;-.5,.866,0;-3.5,-2.5981,0;-1.5,-2.7321,0;-2.5,-2.7321,0;-2,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-2,-1.2321,0;-.75,-2.1651,0;-.25,1.299,0;-4,-2.5981,0;

Duplicates ChEBI16439_p0;ChEBI149655_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	XYUPSBLFPTWJLC-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.6
logP	-0.4754
PSA	86.63
MR	32.4943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.9021
PM7_Total_Energy_ev	-2103.55318
PM7_Electronic_Energy_ev	-9406.86821
PM7_Dipole_Debye	3.19217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	175.46
PM7_COSMO_Volue_cubic_ang	170.01
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	10.355
PM7_Global_Hardness_ev	5.1775
PM7_Global_Softness_ev	0.19314340898116852
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.294375
PM7_Electrophilicity_ev	2.1056716803476583
OPENEYE_Name	(2~{R})-2-(carboxymethylamino)propanoic acid
SMILES	C(=O)(CNC(C(=O)O)C)O
Canonical_SMILES	OC(=O)CN[C@@H](C(=O)O)C
InChI	1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1;s2s3;s4s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-3,-1.7321,0;-2,-2.7321,0;-.5,-.866,0;-2,-1.7321,0;-1,-1.7321,0;1,0,0;-3.5,-.866,0;-.5,.866,0;-3.5,-2.5981,0;-1.5,-2.7321,0;-2.5,-2.7321,0;-2,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-2,-1.2321,0;-.75,-2.1651,0;-.25,1.299,0;-4,-2.5981,0;
Duplicates	ChEBI16439_p0;ChEBI149655_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p0.sdf