CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28340_p0 (8167)

Formula C₄H₈NO₂

MW 102.11

InChIKey QWCKQJZIFLGMSD-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 -2.3

logP 0.5086

PSA 63.32

MR 25.8212

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.90135

PM7_Total_Energy_ev -1378.26362

PM7_Electronic_Energy_ev -5529.73167

PM7_Dipole_Debye 5.46028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.374

PM7_LUMO_Energy_ev 6.995

PM7_COSMO_Area_square_ang 137.71

PM7_COSMO_Volue_cubic_ang 131.66

PM7_Electron_Affinity_ev -6.995

PM7_Ionization_Energy_ev 4.374

PM7_Energy_Gap_ev 11.369

PM7_Global_Hardness_ev 5.6845

PM7_Global_Softness_ev 0.1759169671914856

PM7_Chemical_Potential_ev 1.3105

PM7_Electronigativity_ev -1.3105

PM7_Back_Donation_Energy_ev -1.421125

PM7_Electrophilicity_ev 0.15106080130178556

OPENEYE_Name (2~{S})-2-aminobutanoate

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

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

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

InChI_3D 1S/C4H9NO2/c1-2-3(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:;s2;s1s3;s4;s1;d1;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI28340_p0;ChEBI86508_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p0.sdf

Formula	C₄H₈NO₂
MW	102.11
InChIKey	QWCKQJZIFLGMSD-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	-2.3
logP	0.5086
PSA	63.32
MR	25.8212
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.90135
PM7_Total_Energy_ev	-1378.26362
PM7_Electronic_Energy_ev	-5529.73167
PM7_Dipole_Debye	5.46028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.374
PM7_LUMO_Energy_ev	6.995
PM7_COSMO_Area_square_ang	137.71
PM7_COSMO_Volue_cubic_ang	131.66
PM7_Electron_Affinity_ev	-6.995
PM7_Ionization_Energy_ev	4.374
PM7_Energy_Gap_ev	11.369
PM7_Global_Hardness_ev	5.6845
PM7_Global_Softness_ev	0.1759169671914856
PM7_Chemical_Potential_ev	1.3105
PM7_Electronigativity_ev	-1.3105
PM7_Back_Donation_Energy_ev	-1.421125
PM7_Electrophilicity_ev	0.15106080130178556
OPENEYE_Name	(2~{S})-2-aminobutanoate
SMILES	C(=O)(C(CC)N)[O-]
Canonical_SMILES	CC[C@@H](C(=O)O)N
InChI	1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2/q-1
InChI_3D	1S/C4H9NO2/c1-2-3(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:;s2;s1s3;s4;s1;d1;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI28340_p0;ChEBI86508_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p0.sdf