CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20384_p7 (7219)

Formula C₆H₁₀NO₅

MW 176.15

InChIKey ONTAOGAXMOTXQW-XNZHPJJXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.62

logP -2.0928

PSA 122.47

MR 39.6645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.73549

PM7_Total_Energy_ev -2537.77116

PM7_Electronic_Energy_ev -13004.93352

PM7_Dipole_Debye 5.9683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.066

PM7_LUMO_Energy_ev 4.821

PM7_COSMO_Area_square_ang 185.02

PM7_COSMO_Volue_cubic_ang 194.36

PM7_Electron_Affinity_ev -4.821

PM7_Ionization_Energy_ev 6.066

PM7_Energy_Gap_ev 10.887

PM7_Global_Hardness_ev 5.4435

PM7_Global_Softness_ev 0.1837053366400294

PM7_Chemical_Potential_ev -0.6225

PM7_Electronigativity_ev 0.6225

PM7_Back_Donation_Energy_ev -1.360875

PM7_Electrophilicity_ev 0.035593483053182697

OPENEYE_Name (2~{S},4~{S})-4-azaniumyl-2-hydroxy-2-methyl-pentanedioate

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

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

InChI 1/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO5/h7H/q-1

InChI_3D 1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,6-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:m/E:m/rA:22cCCCCCCN+OOO-O-OHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s7;s7;s12;s7;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;1.7321,-1,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.2321,-1,0;-1.799,-.116,0;

Duplicates ChEBI20384_p7;ChEBI167901;ChEBI167910;ChEBI194200_s0_p7;ChEBI194201_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p7.sdf

Formula	C₆H₁₀NO₅
MW	176.15
InChIKey	ONTAOGAXMOTXQW-XNZHPJJXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.62
logP	-2.0928
PSA	122.47
MR	39.6645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.73549
PM7_Total_Energy_ev	-2537.77116
PM7_Electronic_Energy_ev	-13004.93352
PM7_Dipole_Debye	5.9683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.066
PM7_LUMO_Energy_ev	4.821
PM7_COSMO_Area_square_ang	185.02
PM7_COSMO_Volue_cubic_ang	194.36
PM7_Electron_Affinity_ev	-4.821
PM7_Ionization_Energy_ev	6.066
PM7_Energy_Gap_ev	10.887
PM7_Global_Hardness_ev	5.4435
PM7_Global_Softness_ev	0.1837053366400294
PM7_Chemical_Potential_ev	-0.6225
PM7_Electronigativity_ev	0.6225
PM7_Back_Donation_Energy_ev	-1.360875
PM7_Electrophilicity_ev	0.035593483053182697
OPENEYE_Name	(2~{S},4~{S})-4-azaniumyl-2-hydroxy-2-methyl-pentanedioate
SMILES	C(=O)(C(CC(C(=O)[O-])(C)O)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)C[C@@](C(=O)O)(O)C
InChI	1/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO5/h7H/q-1
InChI_3D	1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,6-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:m/E:m/rA:22cCCCCCCN+OOO-O-OHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s7;s7;s12;s7;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;1.7321,-1,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.2321,-1,0;-1.799,-.116,0;
Duplicates	ChEBI20384_p7;ChEBI167901;ChEBI167910;ChEBI194200_s0_p7;ChEBI194201_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p7.sdf