CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183468 (98279)

Formula C₁₂H₂₀O₅

MW 244.29

InChIKey HHXMOTDTSDYYEI-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 2.2356

PSA 91.67

MR 63.5416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.04399

PM7_Total_Energy_ev -3222.43108

PM7_Electronic_Energy_ev -18234.745

PM7_Dipole_Debye 2.97026

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev 0.46

PM7_COSMO_Area_square_ang 306.15

PM7_COSMO_Volue_cubic_ang 313.21

PM7_Electron_Affinity_ev -0.46

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 10.864

PM7_Global_Hardness_ev 5.432

PM7_Global_Softness_ev 0.18409425625920472

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.358

PM7_Electrophilicity_ev 2.275477172312224

OPENEYE_Name 4-oxododecanedioic acid

SMILES C(=O)(CCC(=O)O)CCCCCCCC(=O)O

Canonical_SMILES O=C(CCC(=O)O)CCCCCCCC(=O)O

InChI 1/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)

AuxInfo 1/1/N:12,10,11,8,9,5,7,4,6,1,3,2,13,15,17,14,16/E:(14,15)(16,17)/F:12,10,11,8,9,5,7,4,6,1,3,2,13,17,15,16,14/rA:37nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8;s9;s10s11;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;-1.5,-2.5981,0;-4,6.9282,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,0,0;-2.5,-2.5981,0;-3.5,7.7942,0;-1,-3.4641,0;-5,6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.25,-3.8971,0;-5.25,7.3612,0;

Duplicates ChEBI183468

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183468.sdf

Formula	C₁₂H₂₀O₅
MW	244.29
InChIKey	HHXMOTDTSDYYEI-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	2.2356
PSA	91.67
MR	63.5416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.04399
PM7_Total_Energy_ev	-3222.43108
PM7_Electronic_Energy_ev	-18234.745
PM7_Dipole_Debye	2.97026
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	0.46
PM7_COSMO_Area_square_ang	306.15
PM7_COSMO_Volue_cubic_ang	313.21
PM7_Electron_Affinity_ev	-0.46
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	10.864
PM7_Global_Hardness_ev	5.432
PM7_Global_Softness_ev	0.18409425625920472
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.358
PM7_Electrophilicity_ev	2.275477172312224
OPENEYE_Name	4-oxododecanedioic acid
SMILES	C(=O)(CCC(=O)O)CCCCCCCC(=O)O
Canonical_SMILES	O=C(CCC(=O)O)CCCCCCCC(=O)O
InChI	1/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)
AuxInfo	1/1/N:12,10,11,8,9,5,7,4,6,1,3,2,13,15,17,14,16/E:(14,15)(16,17)/F:12,10,11,8,9,5,7,4,6,1,3,2,13,17,15,16,14/rA:37nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8;s9;s10s11;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;-1.5,-2.5981,0;-4,6.9282,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,0,0;-2.5,-2.5981,0;-3.5,7.7942,0;-1,-3.4641,0;-5,6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.25,-3.8971,0;-5.25,7.3612,0;
Duplicates	ChEBI183468
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183468.sdf