CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18188_p0 (6882)

Formula C₄H₈NO₂

MW 102.11

InChIKey QCHPKSFMDHPSNR-GYENHZKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP 0.3661

PSA 63.32

MR 25.8212

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.66463

PM7_Total_Energy_ev -1378.3025

PM7_Electronic_Energy_ev -5559.70601

PM7_Dipole_Debye 6.55324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.527

PM7_LUMO_Energy_ev 7.15

PM7_COSMO_Area_square_ang 135.7

PM7_COSMO_Volue_cubic_ang 129.28

PM7_Electron_Affinity_ev -7.15

PM7_Ionization_Energy_ev 4.527

PM7_Energy_Gap_ev 11.677

PM7_Global_Hardness_ev 5.8385

PM7_Global_Softness_ev 0.1712768690588336

PM7_Chemical_Potential_ev 1.3115

PM7_Electronigativity_ev -1.3115

PM7_Back_Donation_Energy_ev -1.459625

PM7_Electrophilicity_ev 0.1473008692301105

OPENEYE_Name (2~{S})-3-amino-2-methyl-propanoate

SMILES C(=O)(C(C)CN)[O-]

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

InChI 1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2/q-1

InChI_3D 1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:15cCCCCNO-OHHHHHHHH/rB:;;s1s2s3;s3;s1;d1;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-2.6651,-.116,0;-2.2321,.634,0;

Duplicates ChEBI18188_p0;ChEBI49096_s0_p0;ChEBI49097_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18188_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18188_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18188_p0.sdf

Formula	C₄H₈NO₂
MW	102.11
InChIKey	QCHPKSFMDHPSNR-GYENHZKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	0.3661
PSA	63.32
MR	25.8212
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.66463
PM7_Total_Energy_ev	-1378.3025
PM7_Electronic_Energy_ev	-5559.70601
PM7_Dipole_Debye	6.55324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.527
PM7_LUMO_Energy_ev	7.15
PM7_COSMO_Area_square_ang	135.7
PM7_COSMO_Volue_cubic_ang	129.28
PM7_Electron_Affinity_ev	-7.15
PM7_Ionization_Energy_ev	4.527
PM7_Energy_Gap_ev	11.677
PM7_Global_Hardness_ev	5.8385
PM7_Global_Softness_ev	0.1712768690588336
PM7_Chemical_Potential_ev	1.3115
PM7_Electronigativity_ev	-1.3115
PM7_Back_Donation_Energy_ev	-1.459625
PM7_Electrophilicity_ev	0.1473008692301105
OPENEYE_Name	(2~{S})-3-amino-2-methyl-propanoate
SMILES	C(=O)(C(C)CN)[O-]
Canonical_SMILES	C[C@H](C(=O)O)CN
InChI	1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2/q-1
InChI_3D	1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:15cCCCCNO-OHHHHHHHH/rB:;;s1s2s3;s3;s1;d1;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-2.6651,-.116,0;-2.2321,.634,0;
Duplicates	ChEBI18188_p0;ChEBI49096_s0_p0;ChEBI49097_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18188_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18188_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18188_p0.sdf