CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20441_p7 (7230)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey AOKCDAVWJLOAHG-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP -0.9556

PSA 53.91

MR 31.9802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.68652

PM7_Total_Energy_ev -1537.43891

PM7_Electronic_Energy_ev -6679.80549

PM7_Dipole_Debye 24.1442

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.395

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 165.48

PM7_COSMO_Volue_cubic_ang 155.46

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 7.395

PM7_Energy_Gap_ev 5.939

PM7_Global_Hardness_ev 2.9695

PM7_Global_Softness_ev 0.33675702980299715

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -0.742375

PM7_Electrophilicity_ev 3.2977016753662234

OPENEYE_Name 4-(methylammonio)butanoate

SMILES C(=O)(CCC[NH2+]C)[O-]

Canonical_SMILES C[NH2+]CCCC(=O)O

InChI 1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p+1

AuxInfo 1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:19nCCCCCN+O-OHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI20441_p7;ChEBI37755_p7;ChEBI66882

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p7.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	AOKCDAVWJLOAHG-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	-0.9556
PSA	53.91
MR	31.9802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.68652
PM7_Total_Energy_ev	-1537.43891
PM7_Electronic_Energy_ev	-6679.80549
PM7_Dipole_Debye	24.1442
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.395
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	165.48
PM7_COSMO_Volue_cubic_ang	155.46
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	7.395
PM7_Energy_Gap_ev	5.939
PM7_Global_Hardness_ev	2.9695
PM7_Global_Softness_ev	0.33675702980299715
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-0.742375
PM7_Electrophilicity_ev	3.2977016753662234
OPENEYE_Name	4-(methylammonio)butanoate
SMILES	C(=O)(CCC[NH2+]C)[O-]
Canonical_SMILES	C[NH2+]CCCC(=O)O
InChI	1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p+1
AuxInfo	1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:19nCCCCCN+O-OHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI20441_p7;ChEBI37755_p7;ChEBI66882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p7.sdf