CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17519_p0 (6434)

Formula C₄H₉NO₂

MW 103.12

InChIKey GDFAOVXKHJXLEI-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 0.0698

PSA 49.33

MR 25.9155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.99959

PM7_Total_Energy_ev -1389.82518

PM7_Electronic_Energy_ev -5742.43649

PM7_Dipole_Debye 3.25821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 141.74

PM7_COSMO_Volue_cubic_ang 134.02

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 10.226

PM7_Global_Hardness_ev 5.113

PM7_Global_Softness_ev 0.19557989438685702

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -1.27825

PM7_Electrophilicity_ev 1.792192548406024

OPENEYE_Name (2~{S})-2-(methylamino)propanoic acid

SMILES C(=O)(C(C)NC)O

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

InChI 1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s7;/rC:;.366,-1.366,0;-2.2321,-.866,0;-.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,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI17519_p0;ChEBI143269_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	GDFAOVXKHJXLEI-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	0.0698
PSA	49.33
MR	25.9155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.99959
PM7_Total_Energy_ev	-1389.82518
PM7_Electronic_Energy_ev	-5742.43649
PM7_Dipole_Debye	3.25821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	141.74
PM7_COSMO_Volue_cubic_ang	134.02
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	10.226
PM7_Global_Hardness_ev	5.113
PM7_Global_Softness_ev	0.19557989438685702
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-1.27825
PM7_Electrophilicity_ev	1.792192548406024
OPENEYE_Name	(2~{S})-2-(methylamino)propanoic acid
SMILES	C(=O)(C(C)NC)O
Canonical_SMILES	C[C@@H](C(=O)O)NC
InChI	1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s7;/rC:;.366,-1.366,0;-2.2321,-.866,0;-.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,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI17519_p0;ChEBI143269_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17519_p0.sdf