CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20441_p0 (7229)

Formula C₅H₁₀NO₂

MW 116.14

InChIKey AOKCDAVWJLOAHG-QIUVVXFONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.4615

PSA 49.33

MR 30.7225

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.06406

PM7_Total_Energy_ev -1527.81675

PM7_Electronic_Energy_ev -6420.44435

PM7_Dipole_Debye 13.54982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.353

PM7_LUMO_Energy_ev 5.874

PM7_COSMO_Area_square_ang 163.22

PM7_COSMO_Volue_cubic_ang 152.21

PM7_Electron_Affinity_ev -5.874

PM7_Ionization_Energy_ev 4.353

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev 0.7605

PM7_Electronigativity_ev -0.7605

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 0.05655228806101496

OPENEYE_Name 4-(methylamino)butanoate

SMILES C(=O)(CCCNC)[O-]

Canonical_SMILES CNCCCC(=O)O

InChI 1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1/fC5H10NO2/q-1

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

AuxInfo 1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:18nCCCCCNO-OHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-3,-3.9641,0;-3,-2.9641,0;-3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;

Duplicates ChEBI20441_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p0.sdf

Formula	C₅H₁₀NO₂
MW	116.14
InChIKey	AOKCDAVWJLOAHG-QIUVVXFONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.4615
PSA	49.33
MR	30.7225
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.06406
PM7_Total_Energy_ev	-1527.81675
PM7_Electronic_Energy_ev	-6420.44435
PM7_Dipole_Debye	13.54982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.353
PM7_LUMO_Energy_ev	5.874
PM7_COSMO_Area_square_ang	163.22
PM7_COSMO_Volue_cubic_ang	152.21
PM7_Electron_Affinity_ev	-5.874
PM7_Ionization_Energy_ev	4.353
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	0.7605
PM7_Electronigativity_ev	-0.7605
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	0.05655228806101496
OPENEYE_Name	4-(methylamino)butanoate
SMILES	C(=O)(CCCNC)[O-]
Canonical_SMILES	CNCCCC(=O)O
InChI	1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1/fC5H10NO2/q-1
InChI_3D	1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
AuxInfo	1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:18nCCCCCNO-OHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-3,-3.9641,0;-3,-2.9641,0;-3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;
Duplicates	ChEBI20441_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20441_p0.sdf