CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44212_p0 (13339)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey AKCRVYNORCOYQT-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

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 -2.26

logP 0.7059

PSA 49.33

MR 35.5295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.05854

PM7_Total_Energy_ev -1689.68143

PM7_Electronic_Energy_ev -8475.72007

PM7_Dipole_Debye 3.24695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 172.95

PM7_COSMO_Volue_cubic_ang 177.99

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 10.234

PM7_Global_Hardness_ev 5.117

PM7_Global_Softness_ev 0.19542700801250734

PM7_Chemical_Potential_ev -4.226

PM7_Electronigativity_ev 4.226

PM7_Back_Donation_Energy_ev -1.27925

PM7_Electrophilicity_ev 1.7450728942739886

OPENEYE_Name (2~{S})-3-methyl-2-(methylamino)butanoic acid

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

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

InChI 1/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:2,3,4,6,5,1,7,9,8/E:(1,2)/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-2.2321,-.866,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI44212_p0;ChEBI64348_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p0.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	AKCRVYNORCOYQT-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
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	-2.26
logP	0.7059
PSA	49.33
MR	35.5295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.05854
PM7_Total_Energy_ev	-1689.68143
PM7_Electronic_Energy_ev	-8475.72007
PM7_Dipole_Debye	3.24695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	172.95
PM7_COSMO_Volue_cubic_ang	177.99
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	10.234
PM7_Global_Hardness_ev	5.117
PM7_Global_Softness_ev	0.19542700801250734
PM7_Chemical_Potential_ev	-4.226
PM7_Electronigativity_ev	4.226
PM7_Back_Donation_Energy_ev	-1.27925
PM7_Electrophilicity_ev	1.7450728942739886
OPENEYE_Name	(2~{S})-3-methyl-2-(methylamino)butanoic acid
SMILES	C(=O)(C(C(C)C)NC)O
Canonical_SMILES	CN[C@H](C(=O)O)C(C)C
InChI	1/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:2,3,4,6,5,1,7,9,8/E:(1,2)/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-2.2321,-.866,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI44212_p0;ChEBI64348_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p0.sdf