CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2340 (557)

Formula C₂₁H₂₆O₃

MW 326.43

InChIKey WDEABJKSGGRCQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.5209

PSA 54.37

MR 97.8848

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.67633

PM7_Total_Energy_ev -3813.93667

PM7_Electronic_Energy_ev -30941.46196

PM7_Dipole_Debye 2.04001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 357.42

PM7_COSMO_Volue_cubic_ang 443.86

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -5.811

PM7_Electronigativity_ev 5.811

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 3.950365114646701

OPENEYE_Name 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone

SMILES C(#CCCCCC1=C(C(=O)C(=C(C1=O)C)C)C)CCCC#CCO

Canonical_SMILES OCC#CCCCC#CCCCCC1=C(C)C(=O)C(=C(C1=O)C)C

InChI 1/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3

InChI_3D 1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3

AuxInfo 1/0/N:11,12,13,1,14,2,19,15,16,20,3,21,4,18,17,5,6,7,8,9,10,24,22,23/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;;d7;s5s7;s6s8;s5;s6;s7;s1;s2;s3;s4;s8;s14s16;s15;s18s20;d9;d10;s17;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:6.0725,4.4874,0;5.205,3.9899,0;9.5425,6.4771,0;10.41,6.9746,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;6.94,4.9848,0;4.3375,3.4925,0;8.675,5.9797,0;11.2775,7.472,0;1.735,2.0001,0;7.8075,5.4822,0;3.47,2.995,0;2.6025,2.4976,0;0,-1,0;0,3.0104,0;12.145,7.9695,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.6913,5.4185,0;7.1887,4.5511,0;4.5862,3.0587,0;4.0888,3.9262,0;8.9237,5.5459,0;8.4263,6.4134,0;11.0287,7.9058,0;11.5262,7.0383,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5588,5.916,0;8.0562,5.0485,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;12.1464,8.4695,0;

Duplicates ChEBI2340

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2340.sdf

Formula	C₂₁H₂₆O₃
MW	326.43
InChIKey	WDEABJKSGGRCQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.5209
PSA	54.37
MR	97.8848
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.67633
PM7_Total_Energy_ev	-3813.93667
PM7_Electronic_Energy_ev	-30941.46196
PM7_Dipole_Debye	2.04001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	357.42
PM7_COSMO_Volue_cubic_ang	443.86
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-5.811
PM7_Electronigativity_ev	5.811
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	3.950365114646701
OPENEYE_Name	2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone
SMILES	C(#CCCCCC1=C(C(=O)C(=C(C1=O)C)C)C)CCCC#CCO
Canonical_SMILES	OCC#CCCCC#CCCCCC1=C(C)C(=O)C(=C(C1=O)C)C
InChI	1/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
InChI_3D	1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
AuxInfo	1/0/N:11,12,13,1,14,2,19,15,16,20,3,21,4,18,17,5,6,7,8,9,10,24,22,23/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;;d7;s5s7;s6s8;s5;s6;s7;s1;s2;s3;s4;s8;s14s16;s15;s18s20;d9;d10;s17;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:6.0725,4.4874,0;5.205,3.9899,0;9.5425,6.4771,0;10.41,6.9746,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;6.94,4.9848,0;4.3375,3.4925,0;8.675,5.9797,0;11.2775,7.472,0;1.735,2.0001,0;7.8075,5.4822,0;3.47,2.995,0;2.6025,2.4976,0;0,-1,0;0,3.0104,0;12.145,7.9695,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.6913,5.4185,0;7.1887,4.5511,0;4.5862,3.0587,0;4.0888,3.9262,0;8.9237,5.5459,0;8.4263,6.4134,0;11.0287,7.9058,0;11.5262,7.0383,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5588,5.916,0;8.0562,5.0485,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;12.1464,8.4695,0;
Duplicates	ChEBI2340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2340.sdf