CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42955_p0 (13187)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey KVQGGLZHHFGHPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 0.5986

PSA 52.32

MR 30.1414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.37157

PM7_Total_Energy_ev -1539.72461

PM7_Electronic_Energy_ev -6717.99646

PM7_Dipole_Debye 3.19595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev 0.946

PM7_COSMO_Area_square_ang 165.65

PM7_COSMO_Volue_cubic_ang 153.2

PM7_Electron_Affinity_ev -0.946

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 10.602

PM7_Global_Hardness_ev 5.301

PM7_Global_Softness_ev 0.18864365214110546

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.32525

PM7_Electrophilicity_ev 1.7889101112997547

OPENEYE_Name methyl 4-aminobutanoate

SMILES C(=O)(CCCN)OC

Canonical_SMILES COC(=O)CCCN

InChI 1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

InChI_3D 1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

AuxInfo 1/0/N:2,4,3,5,1,6,7,8/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;s1;s3;s4;s5;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.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;-2.5,-3.4641,0;

Duplicates ChEBI42955_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	KVQGGLZHHFGHPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	0.5986
PSA	52.32
MR	30.1414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.37157
PM7_Total_Energy_ev	-1539.72461
PM7_Electronic_Energy_ev	-6717.99646
PM7_Dipole_Debye	3.19595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	0.946
PM7_COSMO_Area_square_ang	165.65
PM7_COSMO_Volue_cubic_ang	153.2
PM7_Electron_Affinity_ev	-0.946
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	10.602
PM7_Global_Hardness_ev	5.301
PM7_Global_Softness_ev	0.18864365214110546
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.32525
PM7_Electrophilicity_ev	1.7889101112997547
OPENEYE_Name	methyl 4-aminobutanoate
SMILES	C(=O)(CCCN)OC
Canonical_SMILES	COC(=O)CCCN
InChI	1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
InChI_3D	1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
AuxInfo	1/0/N:2,4,3,5,1,6,7,8/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;s1;s3;s4;s5;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.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;-2.5,-3.4641,0;
Duplicates	ChEBI42955_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p0.sdf