CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193109 (106531)

Formula C₉H₁₄NO₅

MW 216.21

InChIKey AEFLBEFDGSFJEE-PTMUWBEFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -0.8584

PSA 119.31

MR 52.8257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.594

PM7_Total_Energy_ev -2959.99377

PM7_Electronic_Energy_ev -17576.91303

PM7_Dipole_Debye 3.59458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.858

PM7_LUMO_Energy_ev 3.711

PM7_COSMO_Area_square_ang 226.97

PM7_COSMO_Volue_cubic_ang 256.04

PM7_Electron_Affinity_ev -3.711

PM7_Ionization_Energy_ev 5.858

PM7_Energy_Gap_ev 9.569

PM7_Global_Hardness_ev 4.7845

PM7_Global_Softness_ev 0.20900825582610513

PM7_Chemical_Potential_ev -1.0735

PM7_Electronigativity_ev 1.0735

PM7_Back_Donation_Energy_ev -1.196125

PM7_Electrophilicity_ev 0.12043079214128959

OPENEYE_Name (6~{S})-6-azaniumyl-3,3-dimethyl-2-oxo-heptanedioate

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

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

InChI 1/C9H15NO5/c1-9(2,6(11)8(14)15)4-3-5(10)7(12)13/h5H,3-4,10H2,1-2H3,(H,12,13)(H,14,15)/p-1/fC9H14NO5/h10H/q-1

InChI_3D 1S/C9H15NO5/c1-9(2,6(11)8(14)15)4-3-5(10)7(12)13/h5H,3-4,10H2,1-2H3,(H,12,13)(H,14,15)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,3,2,9,10,13,12,15,11,14/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCCN+O-O-OOOHHHHHHHHHHHHHH/rB:s1;;;;;s6;s3s6;s1s4s5s7;s8;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.5,-.866,0;-1.134,3.9641,0;.366,1.366,0;-1.366,.366,0;-1.5,2.5981,0;-1,1.7321,0;-2,3.4641,0;-.5,.866,0;-2.5,4.3301,0;0,-1.7321,0;-1.134,4.9641,0;1,0,0;-1.5,-.866,0;-.2679,3.4641,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,3.2141,0;-2.067,4.5801,0;-2.75,4.7631,0;-2.933,4.0801,0;

Duplicates ChEBI193109

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193109.sdf

Formula	C₉H₁₄NO₅
MW	216.21
InChIKey	AEFLBEFDGSFJEE-PTMUWBEFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-0.8584
PSA	119.31
MR	52.8257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.594
PM7_Total_Energy_ev	-2959.99377
PM7_Electronic_Energy_ev	-17576.91303
PM7_Dipole_Debye	3.59458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.858
PM7_LUMO_Energy_ev	3.711
PM7_COSMO_Area_square_ang	226.97
PM7_COSMO_Volue_cubic_ang	256.04
PM7_Electron_Affinity_ev	-3.711
PM7_Ionization_Energy_ev	5.858
PM7_Energy_Gap_ev	9.569
PM7_Global_Hardness_ev	4.7845
PM7_Global_Softness_ev	0.20900825582610513
PM7_Chemical_Potential_ev	-1.0735
PM7_Electronigativity_ev	1.0735
PM7_Back_Donation_Energy_ev	-1.196125
PM7_Electrophilicity_ev	0.12043079214128959
OPENEYE_Name	(6~{S})-6-azaniumyl-3,3-dimethyl-2-oxo-heptanedioate
SMILES	C(=O)(C(=O)[O-])C(C)(C)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCC(C(=O)C(=O)O)(C)C
InChI	1/C9H15NO5/c1-9(2,6(11)8(14)15)4-3-5(10)7(12)13/h5H,3-4,10H2,1-2H3,(H,12,13)(H,14,15)/p-1/fC9H14NO5/h10H/q-1
InChI_3D	1S/C9H15NO5/c1-9(2,6(11)8(14)15)4-3-5(10)7(12)13/h5H,3-4,10H2,1-2H3,(H,12,13)(H,14,15)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,3,2,9,10,13,12,15,11,14/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCCN+O-O-OOOHHHHHHHHHHHHHH/rB:s1;;;;;s6;s3s6;s1s4s5s7;s8;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.5,-.866,0;-1.134,3.9641,0;.366,1.366,0;-1.366,.366,0;-1.5,2.5981,0;-1,1.7321,0;-2,3.4641,0;-.5,.866,0;-2.5,4.3301,0;0,-1.7321,0;-1.134,4.9641,0;1,0,0;-1.5,-.866,0;-.2679,3.4641,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,3.2141,0;-2.067,4.5801,0;-2.75,4.7631,0;-2.933,4.0801,0;
Duplicates	ChEBI193109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193109.sdf