CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4676 (1878)

Formula C₁₂H₂₂O₄

MW 230.3

InChIKey TVIDDXQYHWJXFK-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0566

PSA 74.6

MR 63.3416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.68559

PM7_Total_Energy_ev -2954.30804

PM7_Electronic_Energy_ev -16804.9707

PM7_Dipole_Debye 0.03835

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.136

PM7_LUMO_Energy_ev 0.762

PM7_COSMO_Area_square_ang 304.38

PM7_COSMO_Volue_cubic_ang 309.58

PM7_Electron_Affinity_ev -0.762

PM7_Ionization_Energy_ev 11.136

PM7_Energy_Gap_ev 11.898

PM7_Global_Hardness_ev 5.949

PM7_Global_Softness_ev 0.16809547823163556

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.48725

PM7_Electrophilicity_ev 2.261301815431165

OPENEYE_Name dodecanedioic acid

SMILES C(=O)(CCCCCCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCCCCCC(=O)O

InChI 1/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:11,12,9,10,7,8,5,6,3,4,1,2,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:11,12,9,10,7,8,5,6,3,4,1,2,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.25,1.299,0;-5.25,-10.8253,0;

Duplicates ChEBI4676

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4676.sdf

Formula	C₁₂H₂₂O₄
MW	230.3
InChIKey	TVIDDXQYHWJXFK-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0566
PSA	74.6
MR	63.3416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.68559
PM7_Total_Energy_ev	-2954.30804
PM7_Electronic_Energy_ev	-16804.9707
PM7_Dipole_Debye	0.03835
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.136
PM7_LUMO_Energy_ev	0.762
PM7_COSMO_Area_square_ang	304.38
PM7_COSMO_Volue_cubic_ang	309.58
PM7_Electron_Affinity_ev	-0.762
PM7_Ionization_Energy_ev	11.136
PM7_Energy_Gap_ev	11.898
PM7_Global_Hardness_ev	5.949
PM7_Global_Softness_ev	0.16809547823163556
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.48725
PM7_Electrophilicity_ev	2.261301815431165
OPENEYE_Name	dodecanedioic acid
SMILES	C(=O)(CCCCCCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCC(=O)O
InChI	1/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:11,12,9,10,7,8,5,6,3,4,1,2,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:11,12,9,10,7,8,5,6,3,4,1,2,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.25,1.299,0;-5.25,-10.8253,0;
Duplicates	ChEBI4676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4676.sdf