CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44758 (13432)

Formula C₁₄H₂₈O₈

MW 324.37

InChIKey CTLLATPOKUEFSQ-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 20

Unbranched_Chain 22

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP -0.7228

PSA 92.68

MR 77.2838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.64673

PM7_Total_Energy_ev -4457.13255

PM7_Electronic_Energy_ev -29870.9937

PM7_Dipole_Debye 2.87217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 412.26

PM7_COSMO_Volue_cubic_ang 406.08

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 10.284

PM7_Global_Hardness_ev 5.142

PM7_Global_Softness_ev 0.19447685725398678

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.2855

PM7_Electrophilicity_ev 1.9769623687281213

OPENEYE_Name 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde

SMILES C(=O)COCCOCCOCCOCCOCCOCCO

Canonical_SMILES OCCOCCOCCOCCOCCOCCOCC=O

InChI 1/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2

InChI_3D 1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2

AuxInfo 1/0/N:1,3,2,5,4,7,6,9,8,11,10,13,12,14,15,16,17,18,19,20,21,22/rA:50nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s7;s8;;;s11;s12;d1;s3;s2s4;s5s7;s6s8;s9s11;s10s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.5,-.866,0;-9.5,-16.4545,0;-1.5,-2.5981,0;-9,-15.5885,0;-2,-3.4641,0;-8,-13.8564,0;-3,-5.1962,0;-7.5,-12.9904,0;-3.5,-6.0622,0;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;1,0,0;-10,-17.3205,0;-1,-1.7321,0;-8.5,-14.7224,0;-2.5,-4.3301,0;-7,-12.1244,0;-4,-6.9282,0;-5.5,-9.5263,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.75,-17.7535,0;

Duplicates ChEBI44758

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44758.sdf

Formula	C₁₄H₂₈O₈
MW	324.37
InChIKey	CTLLATPOKUEFSQ-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	20
Unbranched_Chain	22
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	-0.7228
PSA	92.68
MR	77.2838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.64673
PM7_Total_Energy_ev	-4457.13255
PM7_Electronic_Energy_ev	-29870.9937
PM7_Dipole_Debye	2.87217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	412.26
PM7_COSMO_Volue_cubic_ang	406.08
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	10.284
PM7_Global_Hardness_ev	5.142
PM7_Global_Softness_ev	0.19447685725398678
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.2855
PM7_Electrophilicity_ev	1.9769623687281213
OPENEYE_Name	2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde
SMILES	C(=O)COCCOCCOCCOCCOCCOCCO
Canonical_SMILES	OCCOCCOCCOCCOCCOCCOCC=O
InChI	1/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2
InChI_3D	1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2
AuxInfo	1/0/N:1,3,2,5,4,7,6,9,8,11,10,13,12,14,15,16,17,18,19,20,21,22/rA:50nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s7;s8;;;s11;s12;d1;s3;s2s4;s5s7;s6s8;s9s11;s10s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.5,-.866,0;-9.5,-16.4545,0;-1.5,-2.5981,0;-9,-15.5885,0;-2,-3.4641,0;-8,-13.8564,0;-3,-5.1962,0;-7.5,-12.9904,0;-3.5,-6.0622,0;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;1,0,0;-10,-17.3205,0;-1,-1.7321,0;-8.5,-14.7224,0;-2.5,-4.3301,0;-7,-12.1244,0;-4,-6.9282,0;-5.5,-9.5263,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.75,-17.7535,0;
Duplicates	ChEBI44758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44758.sdf