CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193085_t1 (106518)

Formula C₅H₁₀NO₂

MW 116.14

InChIKey VWQSQYOPIHNGBY-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 4

Unbranched_Chain 2

Chiral_Centers 1

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 -1.87

logP 0.4599

PSA 49.33

MR 30.7225

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.9563

PM7_Total_Energy_ev -1527.9969

PM7_Electronic_Energy_ev -6744.60984

PM7_Dipole_Debye 8.82589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.506

PM7_LUMO_Energy_ev 7.01

PM7_COSMO_Area_square_ang 156

PM7_COSMO_Volue_cubic_ang 152.18

PM7_Electron_Affinity_ev -7.01

PM7_Ionization_Energy_ev 4.506

PM7_Energy_Gap_ev 11.516

PM7_Global_Hardness_ev 5.758

PM7_Global_Softness_ev 0.1736714136853074

PM7_Chemical_Potential_ev 1.252

PM7_Electronigativity_ev -1.252

PM7_Back_Donation_Energy_ev -1.4395

PM7_Electrophilicity_ev 0.13611531781868705

OPENEYE_Name (3~{R})-3-(methylamino)butanoate

SMILES CNC(C)CC(=O)[O-]

Canonical_SMILES C[C@@H](NC)CC(=O)O

InChI 1/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/p-1/fC5H10NO2/q-1

InChI_3D 1S/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:3,1,4,5,2,6,7,8/E:(7,8)/F:m/E:m/rA:18cCCCCCNOO-HHHHHHHHHH/rB:;;s2;s3s4;s1s5;d2;s2;s3;s3;s3;s4;s4;s5;s6;s1;s1;s1;/rC:;.134,3.2321,0;-1.7321,2,0;-.366,2.366,0;-.866,1.5,0;0,1,0;-.366,4.0981,0;1.134,3.2321,0;-1.4821,2.433,0;-1.9821,1.567,0;-2.1651,2.25,0;-.799,2.616,0;.067,2.116,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;

Duplicates ChEBI193085_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t1.sdf

Formula	C₅H₁₀NO₂
MW	116.14
InChIKey	VWQSQYOPIHNGBY-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	4
Unbranched_Chain	2
Chiral_Centers	1
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	-1.87
logP	0.4599
PSA	49.33
MR	30.7225
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.9563
PM7_Total_Energy_ev	-1527.9969
PM7_Electronic_Energy_ev	-6744.60984
PM7_Dipole_Debye	8.82589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.506
PM7_LUMO_Energy_ev	7.01
PM7_COSMO_Area_square_ang	156
PM7_COSMO_Volue_cubic_ang	152.18
PM7_Electron_Affinity_ev	-7.01
PM7_Ionization_Energy_ev	4.506
PM7_Energy_Gap_ev	11.516
PM7_Global_Hardness_ev	5.758
PM7_Global_Softness_ev	0.1736714136853074
PM7_Chemical_Potential_ev	1.252
PM7_Electronigativity_ev	-1.252
PM7_Back_Donation_Energy_ev	-1.4395
PM7_Electrophilicity_ev	0.13611531781868705
OPENEYE_Name	(3~{R})-3-(methylamino)butanoate
SMILES	CNC(C)CC(=O)[O-]
Canonical_SMILES	C[C@@H](NC)CC(=O)O
InChI	1/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/p-1/fC5H10NO2/q-1
InChI_3D	1S/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:3,1,4,5,2,6,7,8/E:(7,8)/F:m/E:m/rA:18cCCCCCNOO-HHHHHHHHHH/rB:;;s2;s3s4;s1s5;d2;s2;s3;s3;s3;s4;s4;s5;s6;s1;s1;s1;/rC:;.134,3.2321,0;-1.7321,2,0;-.366,2.366,0;-.866,1.5,0;0,1,0;-.366,4.0981,0;1.134,3.2321,0;-1.4821,2.433,0;-1.9821,1.567,0;-2.1651,2.25,0;-.799,2.616,0;.067,2.116,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;
Duplicates	ChEBI193085_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t1.sdf