CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44212_p7 (13340)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey AKCRVYNORCOYQT-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -0.7112

PSA 53.91

MR 36.7872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.22502

PM7_Total_Energy_ev -1688.81562

PM7_Electronic_Energy_ev -8501.61402

PM7_Dipole_Debye 11.0094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 170.89

PM7_COSMO_Volue_cubic_ang 177.83

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 9.443

PM7_Global_Hardness_ev 4.7215

PM7_Global_Softness_ev 0.2117970983797522

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.180375

PM7_Electrophilicity_ev 2.103186725616859

OPENEYE_Name (2~{S})-3-methyl-2-(methylammonio)butanoate

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

Canonical_SMILES C[NH2+][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/h7H

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

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-2.2321,.134,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;

Duplicates ChEBI44212_p7;ChEBI64348_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p7.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	AKCRVYNORCOYQT-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-0.7112
PSA	53.91
MR	36.7872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.22502
PM7_Total_Energy_ev	-1688.81562
PM7_Electronic_Energy_ev	-8501.61402
PM7_Dipole_Debye	11.0094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	170.89
PM7_COSMO_Volue_cubic_ang	177.83
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	9.443
PM7_Global_Hardness_ev	4.7215
PM7_Global_Softness_ev	0.2117970983797522
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.180375
PM7_Electrophilicity_ev	2.103186725616859
OPENEYE_Name	(2~{S})-3-methyl-2-(methylammonio)butanoate
SMILES	C(=O)(C(C(C)C)[NH2+]C)[O-]
Canonical_SMILES	C[NH2+][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/h7H
InChI_3D	1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-2.2321,.134,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;
Duplicates	ChEBI44212_p7;ChEBI64348_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44212_p7.sdf