CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180020_t0 (95932)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey GDFKEQLEKXGCJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.03

logP 7.1862

PSA 34.14

MR 108.268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.79462

PM7_Total_Energy_ev -3862.38907

PM7_Electronic_Energy_ev -29228.59273

PM7_Dipole_Debye 3.59973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev 0.408

PM7_COSMO_Area_square_ang 480.22

PM7_COSMO_Volue_cubic_ang 500.7

PM7_Electron_Affinity_ev -0.408

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 10.588

PM7_Global_Hardness_ev 5.294

PM7_Global_Softness_ev 0.18889308651303363

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.3235

PM7_Electrophilicity_ev 2.254721949376653

OPENEYE_Name docosane-7,9-dione

SMILES C(=O)(CC(=O)CCCCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)CC(=O)CCCCCC

InChI 1/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-8-6-4-2/h3-20H2,1-2H3

InChI_3D 1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-8-6-4-2/h3-20H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,13,12,16,14,18,20,22,21,19,17,15,10,11,6,7,5,1,2,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20s21;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-1,-1.7321,0;-3,5.1962,0;5.5,-12.9904,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-2.5,4.3301,0;5,-12.1244,0;-1,1.7321,0;0,-3.4641,0;-2,3.4641,0;4.5,-11.2583,0;-1.5,2.5981,0;.5,-4.3301,0;4,-10.3923,0;1,-5.1962,0;3.5,-9.5263,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;1,0,0;-2,-1.7321,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.067,-2.3481,0;-.933,-2.8481,0;-2.933,4.0801,0;-2.067,4.5801,0;4.567,-12.3744,0;5.433,-11.8744,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;-2.433,3.2141,0;-1.567,3.7141,0;4.067,-11.5083,0;4.933,-11.0083,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-4.0801,0;.067,-4.5801,0;3.567,-10.6423,0;4.433,-10.1423,0;1.433,-4.9462,0;.567,-5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,-5.8122,0;1.067,-6.3122,0;2.567,-8.9103,0;3.433,-8.4103,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;

Duplicates ChEBI180020_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t0.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	GDFKEQLEKXGCJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.03
logP	7.1862
PSA	34.14
MR	108.268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.79462
PM7_Total_Energy_ev	-3862.38907
PM7_Electronic_Energy_ev	-29228.59273
PM7_Dipole_Debye	3.59973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	0.408
PM7_COSMO_Area_square_ang	480.22
PM7_COSMO_Volue_cubic_ang	500.7
PM7_Electron_Affinity_ev	-0.408
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	10.588
PM7_Global_Hardness_ev	5.294
PM7_Global_Softness_ev	0.18889308651303363
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.3235
PM7_Electrophilicity_ev	2.254721949376653
OPENEYE_Name	docosane-7,9-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCC
InChI	1/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-8-6-4-2/h3-20H2,1-2H3
InChI_3D	1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-8-6-4-2/h3-20H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,13,12,16,14,18,20,22,21,19,17,15,10,11,6,7,5,1,2,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20s21;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-1,-1.7321,0;-3,5.1962,0;5.5,-12.9904,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-2.5,4.3301,0;5,-12.1244,0;-1,1.7321,0;0,-3.4641,0;-2,3.4641,0;4.5,-11.2583,0;-1.5,2.5981,0;.5,-4.3301,0;4,-10.3923,0;1,-5.1962,0;3.5,-9.5263,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;1,0,0;-2,-1.7321,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.067,-2.3481,0;-.933,-2.8481,0;-2.933,4.0801,0;-2.067,4.5801,0;4.567,-12.3744,0;5.433,-11.8744,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;-2.433,3.2141,0;-1.567,3.7141,0;4.067,-11.5083,0;4.933,-11.0083,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-4.0801,0;.067,-4.5801,0;3.567,-10.6423,0;4.433,-10.1423,0;1.433,-4.9462,0;.567,-5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,-5.8122,0;1.067,-6.3122,0;2.567,-8.9103,0;3.433,-8.4103,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;
Duplicates	ChEBI180020_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t0.sdf