CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16320_p0 (5557)

Formula C₄H₉NO₂

MW 103.12

InChIKey QCHPKSFMDHPSNR-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.19

logP 0.3661

PSA 63.32

MR 25.8212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.74153

PM7_Total_Energy_ev -1390.1202

PM7_Electronic_Energy_ev -5699.97692

PM7_Dipole_Debye 2.72925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 141.56

PM7_COSMO_Volue_cubic_ang 133.33

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 10.533

PM7_Global_Hardness_ev 5.2665

PM7_Global_Softness_ev 0.1898794265641318

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.316625

PM7_Electrophilicity_ev 2.0146057391056678

OPENEYE_Name (2~{R})-3-amino-2-methyl-propanoic acid

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)/f/h6H

InChI_3D 1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;;s1s2s3;s3;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;1,0,0;-.5,.866,0;.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;-.25,1.299,0;

Duplicates ChEBI16320_p0;ChEBI27389_s0_p0;ChEBI33094_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	QCHPKSFMDHPSNR-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.19
logP	0.3661
PSA	63.32
MR	25.8212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.74153
PM7_Total_Energy_ev	-1390.1202
PM7_Electronic_Energy_ev	-5699.97692
PM7_Dipole_Debye	2.72925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	141.56
PM7_COSMO_Volue_cubic_ang	133.33
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	10.533
PM7_Global_Hardness_ev	5.2665
PM7_Global_Softness_ev	0.1898794265641318
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.316625
PM7_Electrophilicity_ev	2.0146057391056678
OPENEYE_Name	(2~{R})-3-amino-2-methyl-propanoic acid
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)/f/h6H
InChI_3D	1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;;s1s2s3;s3;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;1,0,0;-.5,.866,0;.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;-.25,1.299,0;
Duplicates	ChEBI16320_p0;ChEBI27389_s0_p0;ChEBI33094_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p0.sdf