CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181642 (97113)

Formula C₁₄H₂₈N₂O₆

MW 320.39

InChIKey OKRNLSUTBJUVKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.73

logP -1.8268

PSA 121.54

MR 80.2512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.73396

PM7_Total_Energy_ev -4242.3035

PM7_Electronic_Energy_ev -29955.83064

PM7_Dipole_Debye 2.37725

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev 1.387

PM7_COSMO_Area_square_ang 373.25

PM7_COSMO_Volue_cubic_ang 406.37

PM7_Electron_Affinity_ev -1.387

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -3.9485

PM7_Electronigativity_ev 3.9485

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 1.461030104957361

OPENEYE_Name ~{N},~{N},~{N}',~{N}'-tetrakis(2-hydroxyethyl)hexanediamide

SMILES C(=O)(CCCCC(=O)N(CCO)CCO)N(CCO)CCO

Canonical_SMILES OCCN(C(=O)CCCCC(=O)N(CCO)CCO)CCO

InChI 1/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2

InChI_3D 1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2

AuxInfo 1/0/N:5,6,3,4,7,8,9,10,11,12,13,14,1,2,15,16,19,20,21,22,17,18/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)/rA:50nCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;;;;s7;s8;s9;s10;s1s7s8;s2s9s10;d1;d2;s11;s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;-1,-5.1962,0;-2.5,-6.0622,0;-2.5,.866,0;.5,2.5981,0;0,-5.1962,0;-3,-6.9282,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;-3.5,.866,0;1,3.4641,0;1,-5.1962,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;-1,-5.6962,0;-1,-4.6962,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.5,.366,0;-2.5,1.366,0;.067,2.8481,0;.933,2.3481,0;0,-4.6962,0;0,-5.6962,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.75,.433,0;.75,3.8971,0;1.25,-4.7631,0;-3.25,-8.2272,0;

Duplicates ChEBI181642

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181642.sdf

Formula	C₁₄H₂₈N₂O₆
MW	320.39
InChIKey	OKRNLSUTBJUVKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.73
logP	-1.8268
PSA	121.54
MR	80.2512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.73396
PM7_Total_Energy_ev	-4242.3035
PM7_Electronic_Energy_ev	-29955.83064
PM7_Dipole_Debye	2.37725
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	1.387
PM7_COSMO_Area_square_ang	373.25
PM7_COSMO_Volue_cubic_ang	406.37
PM7_Electron_Affinity_ev	-1.387
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-3.9485
PM7_Electronigativity_ev	3.9485
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	1.461030104957361
OPENEYE_Name	~{N},~{N},~{N}',~{N}'-tetrakis(2-hydroxyethyl)hexanediamide
SMILES	C(=O)(CCCCC(=O)N(CCO)CCO)N(CCO)CCO
Canonical_SMILES	OCCN(C(=O)CCCCC(=O)N(CCO)CCO)CCO
InChI	1/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2
InChI_3D	1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2
AuxInfo	1/0/N:5,6,3,4,7,8,9,10,11,12,13,14,1,2,15,16,19,20,21,22,17,18/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)/rA:50nCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;;;;s7;s8;s9;s10;s1s7s8;s2s9s10;d1;d2;s11;s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;-1,-5.1962,0;-2.5,-6.0622,0;-2.5,.866,0;.5,2.5981,0;0,-5.1962,0;-3,-6.9282,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;-3.5,.866,0;1,3.4641,0;1,-5.1962,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;-1,-5.6962,0;-1,-4.6962,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.5,.366,0;-2.5,1.366,0;.067,2.8481,0;.933,2.3481,0;0,-4.6962,0;0,-5.6962,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.75,.433,0;.75,3.8971,0;1.25,-4.7631,0;-3.25,-8.2272,0;
Duplicates	ChEBI181642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181642.sdf