CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17519_p7 (6435)

Formula C₄H₉NO₂

MW 103.12

InChIKey GDFAOVXKHJXLEI-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 2

Chiral_Centers 1

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 -2.3

logP -1.3473

PSA 53.91

MR 27.1732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.95783

PM7_Total_Energy_ev -1388.95258

PM7_Electronic_Energy_ev -5750.25212

PM7_Dipole_Debye 11.60491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 141.21

PM7_COSMO_Volue_cubic_ang 133.54

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 2.224439835018627

OPENEYE_Name (2~{S})-2-(methylammonio)propanoate

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

Canonical_SMILES C[C@H]([NH2+]C)C(=O)O

InChI 1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;

Duplicates ChEBI17519_p7;ChEBI58175;ChEBI143269_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	GDFAOVXKHJXLEI-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	2
Chiral_Centers	1
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	-2.3
logP	-1.3473
PSA	53.91
MR	27.1732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.95783
PM7_Total_Energy_ev	-1388.95258
PM7_Electronic_Energy_ev	-5750.25212
PM7_Dipole_Debye	11.60491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	141.21
PM7_COSMO_Volue_cubic_ang	133.54
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	2.224439835018627
OPENEYE_Name	(2~{S})-2-(methylammonio)propanoate
SMILES	C(=O)(C(C)[NH2+]C)[O-]
Canonical_SMILES	C[C@H]([NH2+]C)C(=O)O
InChI	1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;
Duplicates	ChEBI17519_p7;ChEBI58175;ChEBI143269_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p7.sdf