CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16780_p0 (5892)

Formula C₁₂H₂₃N₂O₃

MW 243.33

InChIKey IWENLYKHSZCPRD-DARYBTSCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.3579

PSA 92.42

MR 67.2789

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.63369

PM7_Total_Energy_ev -3046.10213

PM7_Electronic_Energy_ev -20944.22536

PM7_Dipole_Debye 16.70849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.807

PM7_LUMO_Energy_ev 3.429

PM7_COSMO_Area_square_ang 276.06

PM7_COSMO_Volue_cubic_ang 329.69

PM7_Electron_Affinity_ev -3.429

PM7_Ionization_Energy_ev 4.807

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -0.689

PM7_Electronigativity_ev 0.689

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 0.05763975230694512

OPENEYE_Name 6-(6-aminohexanoylamino)hexanoate

SMILES C(=O)(CCCCCN)NCCCCCC(=O)[O-]

Canonical_SMILES NCCCCCC(=O)NCCCCCC(=O)O

InChI 1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p-1/fC12H23N2O3/h14H/q-1

InChI_3D 1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)

AuxInfo 1/1/N:7,8,5,6,9,10,3,4,11,12,1,2,13,14,16,15,17/E:(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;2.5,6.0622,0;-.5,-.866,0;2,5.1962,0;-1,-1.7321,0;1.5,4.3301,0;-1.5,-2.5981,0;1,3.4641,0;-2,-3.4641,0;.5,2.5981,0;-2.5,-4.3301,0;0,1.7321,0;-3,-5.1962,0;-.5,.866,0;2,6.9282,0;1,0,0;3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;2.433,4.9462,0;1.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,4.0801,0;1.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.433,3.2141,0;.567,3.7141,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.933,2.3481,0;.067,2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.433,1.4821,0;-.433,1.9821,0;-2.75,-5.6292,0;-3.5,-5.1962,0;-1,.866,0;

Duplicates ChEBI16780_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p0.sdf

Formula	C₁₂H₂₃N₂O₃
MW	243.33
InChIKey	IWENLYKHSZCPRD-DARYBTSCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.3579
PSA	92.42
MR	67.2789
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.63369
PM7_Total_Energy_ev	-3046.10213
PM7_Electronic_Energy_ev	-20944.22536
PM7_Dipole_Debye	16.70849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.807
PM7_LUMO_Energy_ev	3.429
PM7_COSMO_Area_square_ang	276.06
PM7_COSMO_Volue_cubic_ang	329.69
PM7_Electron_Affinity_ev	-3.429
PM7_Ionization_Energy_ev	4.807
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-0.689
PM7_Electronigativity_ev	0.689
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	0.05763975230694512
OPENEYE_Name	6-(6-aminohexanoylamino)hexanoate
SMILES	C(=O)(CCCCCN)NCCCCCC(=O)[O-]
Canonical_SMILES	NCCCCCC(=O)NCCCCCC(=O)O
InChI	1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p-1/fC12H23N2O3/h14H/q-1
InChI_3D	1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)
AuxInfo	1/1/N:7,8,5,6,9,10,3,4,11,12,1,2,13,14,16,15,17/E:(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;2.5,6.0622,0;-.5,-.866,0;2,5.1962,0;-1,-1.7321,0;1.5,4.3301,0;-1.5,-2.5981,0;1,3.4641,0;-2,-3.4641,0;.5,2.5981,0;-2.5,-4.3301,0;0,1.7321,0;-3,-5.1962,0;-.5,.866,0;2,6.9282,0;1,0,0;3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;2.433,4.9462,0;1.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,4.0801,0;1.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.433,3.2141,0;.567,3.7141,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.933,2.3481,0;.067,2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.433,1.4821,0;-.433,1.9821,0;-2.75,-5.6292,0;-3.5,-5.1962,0;-1,.866,0;
Duplicates	ChEBI16780_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p0.sdf