CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41011_p7 (12974)

Formula C₄H₉NO₃

MW 119.12

InChIKey BUZICZZQJDLXJN-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.1

logP -1.9361

PSA 85.17

MR 28.2407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.2037

PM7_Total_Energy_ev -1683.53406

PM7_Electronic_Energy_ev -7196.27502

PM7_Dipole_Debye 15.5136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 147.05

PM7_COSMO_Volue_cubic_ang 142.08

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.328214778325123

OPENEYE_Name (3~{R})-3-azaniumyl-4-hydroxy-butanoate

SMILES C(=O)(CC(CO)[NH3+])[O-]

Canonical_SMILES OC[C@@H](CC(=O)O)[NH3+]

InChI 1/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H

InChI_3D 1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:s1;;s2s3;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.5,-3.4641,0;-2.299,-.9821,0;

Duplicates ChEBI41011_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41011_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41011_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41011_p7.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	BUZICZZQJDLXJN-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.1
logP	-1.9361
PSA	85.17
MR	28.2407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.2037
PM7_Total_Energy_ev	-1683.53406
PM7_Electronic_Energy_ev	-7196.27502
PM7_Dipole_Debye	15.5136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	147.05
PM7_COSMO_Volue_cubic_ang	142.08
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.328214778325123
OPENEYE_Name	(3~{R})-3-azaniumyl-4-hydroxy-butanoate
SMILES	C(=O)(CC(CO)[NH3+])[O-]
Canonical_SMILES	OC[C@@H](CC(=O)O)[NH3+]
InChI	1/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H
InChI_3D	1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:s1;;s2s3;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.5,-3.4641,0;-2.299,-.9821,0;
Duplicates	ChEBI41011_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41011_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41011_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41011_p7.sdf