CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43739_p7 (13275)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey ALVALNHXAQAJAM-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -1.0934

PSA 82.01

MR 36.8929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.4132

PM7_Total_Energy_ev -1956.85437

PM7_Electronic_Energy_ev -9410.94879

PM7_Dipole_Debye 8.55051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev 0.342

PM7_COSMO_Area_square_ang 176.88

PM7_COSMO_Volue_cubic_ang 179.38

PM7_Electron_Affinity_ev -0.342

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 9.856

PM7_Global_Hardness_ev 4.928

PM7_Global_Softness_ev 0.20292207792207792

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.232

PM7_Electrophilicity_ev 2.133867288961039

OPENEYE_Name (2~{S},4~{R})-2-azaniumyl-4-methyl-5-oxo-pentanoate

SMILES C(=O)C(C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C[C@@H](C[C@@H](C(=O)O)[NH3+])C

InChI 1/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/p+1/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,1,5,6,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+OOO-HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;d1;d2;s2;s1;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.2679,-2.7321,0;1.2321,-3.5981,0;-.25,.433,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;

Duplicates ChEBI43739_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p7.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	ALVALNHXAQAJAM-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-1.0934
PSA	82.01
MR	36.8929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.4132
PM7_Total_Energy_ev	-1956.85437
PM7_Electronic_Energy_ev	-9410.94879
PM7_Dipole_Debye	8.55051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	0.342
PM7_COSMO_Area_square_ang	176.88
PM7_COSMO_Volue_cubic_ang	179.38
PM7_Electron_Affinity_ev	-0.342
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	9.856
PM7_Global_Hardness_ev	4.928
PM7_Global_Softness_ev	0.20292207792207792
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.232
PM7_Electrophilicity_ev	2.133867288961039
OPENEYE_Name	(2~{S},4~{R})-2-azaniumyl-4-methyl-5-oxo-pentanoate
SMILES	C(=O)C(C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@@H](C[C@@H](C(=O)O)[NH3+])C
InChI	1/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/p+1/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,1,5,6,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+OOO-HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;d1;d2;s2;s1;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.2679,-2.7321,0;1.2321,-3.5981,0;-.25,.433,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;
Duplicates	ChEBI43739_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p7.sdf