CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6198_p0 (2723)

Formula C₄H₇NO₂

MW 101.1

InChIKey IADUEWIQBXOCDZ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.48

logP -0.2383

PSA 49.33

MR 27.7165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.59044

PM7_Total_Energy_ev -1361.73335

PM7_Electronic_Energy_ev -5359.29303

PM7_Dipole_Debye 2.35994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev 0.333

PM7_COSMO_Area_square_ang 133.36

PM7_COSMO_Volue_cubic_ang 122.95

PM7_Electron_Affinity_ev -0.333

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 10.114

PM7_Global_Hardness_ev 5.057

PM7_Global_Softness_ev 0.19774569903104608

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.26425

PM7_Electrophilicity_ev 2.206463911409927

OPENEYE_Name (2~{S})-azetidine-2-carboxylic acid

SMILES C(=O)(C1CCN1)O

Canonical_SMILES OC(=O)[C@@H]1CCN1

InChI 1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:14cCCCCNOOHHHHHHH/rB:;s2;s1s2;s3s4;d1;s1;s2;s2;s3;s3;s4;s5;s7;/rC:1.9999,-.0102,0;;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;2.4955,-.8788,0;2.5043,.8533,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.3604,1.3465,0;3.0043,.8507,0;

Duplicates ChEBI6198_p0;ChEBI38108_s0_p0;ChEBI38109_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	IADUEWIQBXOCDZ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.48
logP	-0.2383
PSA	49.33
MR	27.7165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.59044
PM7_Total_Energy_ev	-1361.73335
PM7_Electronic_Energy_ev	-5359.29303
PM7_Dipole_Debye	2.35994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	0.333
PM7_COSMO_Area_square_ang	133.36
PM7_COSMO_Volue_cubic_ang	122.95
PM7_Electron_Affinity_ev	-0.333
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	10.114
PM7_Global_Hardness_ev	5.057
PM7_Global_Softness_ev	0.19774569903104608
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.26425
PM7_Electrophilicity_ev	2.206463911409927
OPENEYE_Name	(2~{S})-azetidine-2-carboxylic acid
SMILES	C(=O)(C1CCN1)O
Canonical_SMILES	OC(=O)[C@@H]1CCN1
InChI	1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:14cCCCCNOOHHHHHHH/rB:;s2;s1s2;s3s4;d1;s1;s2;s2;s3;s3;s4;s5;s7;/rC:1.9999,-.0102,0;;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;2.4955,-.8788,0;2.5043,.8533,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.3604,1.3465,0;3.0043,.8507,0;
Duplicates	ChEBI6198_p0;ChEBI38108_s0_p0;ChEBI38109_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p0.sdf