CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32604_p0 (10354)

Formula C₆H₁₂NO₂

MW 130.17

InChIKey AGPKZVBTJJNPAG-PGMBKHBSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP 1.1447

PSA 63.32

MR 35.4352

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.98522

PM7_Total_Energy_ev -1678.08168

PM7_Electronic_Energy_ev -8152.49886

PM7_Dipole_Debye 8.43921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.406

PM7_LUMO_Energy_ev 6.909

PM7_COSMO_Area_square_ang 169.12

PM7_COSMO_Volue_cubic_ang 174.04

PM7_Electron_Affinity_ev -6.909

PM7_Ionization_Energy_ev 4.406

PM7_Energy_Gap_ev 11.315

PM7_Global_Hardness_ev 5.6575

PM7_Global_Softness_ev 0.17675651789659744

PM7_Chemical_Potential_ev 1.2515

PM7_Electronigativity_ev -1.2515

PM7_Back_Donation_Energy_ev -1.414375

PM7_Electrophilicity_ev 0.1384226469288555

OPENEYE_Name (2~{S},3~{S})-2-amino-3-methyl-pentanoate

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

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

InChI 1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1

InChI_3D 1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:m/E:m/rA:21cCCCCCCNO-OHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;

Duplicates ChEBI32604_p0;ChEBI32608_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32604_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32604_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32604_p0.sdf

Formula	C₆H₁₂NO₂
MW	130.17
InChIKey	AGPKZVBTJJNPAG-PGMBKHBSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	1.1447
PSA	63.32
MR	35.4352
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.98522
PM7_Total_Energy_ev	-1678.08168
PM7_Electronic_Energy_ev	-8152.49886
PM7_Dipole_Debye	8.43921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.406
PM7_LUMO_Energy_ev	6.909
PM7_COSMO_Area_square_ang	169.12
PM7_COSMO_Volue_cubic_ang	174.04
PM7_Electron_Affinity_ev	-6.909
PM7_Ionization_Energy_ev	4.406
PM7_Energy_Gap_ev	11.315
PM7_Global_Hardness_ev	5.6575
PM7_Global_Softness_ev	0.17675651789659744
PM7_Chemical_Potential_ev	1.2515
PM7_Electronigativity_ev	-1.2515
PM7_Back_Donation_Energy_ev	-1.414375
PM7_Electrophilicity_ev	0.1384226469288555
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-methyl-pentanoate
SMILES	C(=O)(C(C(C)CC)N)[O-]
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)N)C
InChI	1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1
InChI_3D	1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:m/E:m/rA:21cCCCCCCNO-OHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;
Duplicates	ChEBI32604_p0;ChEBI32608_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32604_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32604_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32604_p0.sdf