CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37081_s0_p7 (12004)

Formula C₄H₉NO₂

MW 103.12

InChIKey OQEBBZSWEGYTPG-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.71

logP -0.9085

PSA 64.94

MR 27.0789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.72267

PM7_Total_Energy_ev -1389.33135

PM7_Electronic_Energy_ev -5793.47822

PM7_Dipole_Debye 11.95266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev 0.687

PM7_COSMO_Area_square_ang 137.64

PM7_COSMO_Volue_cubic_ang 129.42

PM7_Electron_Affinity_ev -0.687

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 9.696

PM7_Global_Hardness_ev 4.848

PM7_Global_Softness_ev 0.20627062706270627

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.212

PM7_Electrophilicity_ev 1.7856766707920793

OPENEYE_Name (3~{R})-3-azaniumylbutanoate

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

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

InChI 1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;s1;s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;

Duplicates ChEBI37081_s0_p7;ChEBI87997_s0_p7;ChEBI150018_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	OQEBBZSWEGYTPG-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.71
logP	-0.9085
PSA	64.94
MR	27.0789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.72267
PM7_Total_Energy_ev	-1389.33135
PM7_Electronic_Energy_ev	-5793.47822
PM7_Dipole_Debye	11.95266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	0.687
PM7_COSMO_Area_square_ang	137.64
PM7_COSMO_Volue_cubic_ang	129.42
PM7_Electron_Affinity_ev	-0.687
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	9.696
PM7_Global_Hardness_ev	4.848
PM7_Global_Softness_ev	0.20627062706270627
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.212
PM7_Electrophilicity_ev	1.7856766707920793
OPENEYE_Name	(3~{R})-3-azaniumylbutanoate
SMILES	C(=O)(CC(C)[NH3+])[O-]
Canonical_SMILES	C[C@@H]([NH3+])CC(=O)O
InChI	1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;s1;s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;
Duplicates	ChEBI37081_s0_p7;ChEBI87997_s0_p7;ChEBI150018_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p7.sdf