CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180021_t1 (95935)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey XNBADSAZCJGCDZ-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 14

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.62

logP 7.6689

PSA 37.3

MR 109.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.99909

PM7_Total_Energy_ev -3862.22665

PM7_Electronic_Energy_ev -34265.31828

PM7_Dipole_Debye 3.36852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev 0.055

PM7_COSMO_Area_square_ang 417.69

PM7_COSMO_Volue_cubic_ang 528.24

PM7_Electron_Affinity_ev -0.055

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 9.918

PM7_Global_Hardness_ev 4.959

PM7_Global_Softness_ev 0.20165355918531963

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.23975

PM7_Electrophilicity_ev 2.424805001008268

OPENEYE_Name (~{Z})-8-hydroxydocos-7-en-6-one

SMILES C(=O)(C=C(CCCCCCCCCCCCCC)O)CCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C(=C/C(=O)CCCCC)/O

InChI 1/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h20,24H,3-19H2,1-2H3

InChI_3D 1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h20,24H,3-19H2,1-2H3/b22-20-

AuxInfo 1/0/N:4,3,9,8,13,12,15,17,19,21,22,20,18,16,14,10,11,6,7,5,1,2,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20s21;d1;s2;s3;s3;s3;s4;s4;s4;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;s24;/rC:;0,-1.7321,0;-2.5,4.3301,0;14,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-2,3.4641,0;13,-1.7321,0;-1,1.7321,0;2,-1.7321,0;-1.5,2.5981,0;12,-1.7321,0;3,-1.7321,0;11,-1.7321,0;4,-1.7321,0;10,-1.7321,0;5,-1.7321,0;9,-1.7321,0;6,-1.7321,0;8,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;14,-1.2321,0;14,-2.2321,0;14.5,-1.7321,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-1.2321,0;1,-2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;13,-2.2321,0;13,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;2,-1.2321,0;2,-2.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;12,-2.2321,0;12,-1.2321,0;3,-1.2321,0;3,-2.2321,0;11,-2.2321,0;11,-1.2321,0;4,-1.2321,0;4,-2.2321,0;10,-2.2321,0;10,-1.2321,0;5,-1.2321,0;5,-2.2321,0;9,-2.2321,0;9,-1.2321,0;6,-1.2321,0;6,-2.2321,0;8,-2.2321,0;8,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;

Duplicates ChEBI180021_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180021_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180021_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180021_t1.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	XNBADSAZCJGCDZ-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	14
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.62
logP	7.6689
PSA	37.3
MR	109.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.99909
PM7_Total_Energy_ev	-3862.22665
PM7_Electronic_Energy_ev	-34265.31828
PM7_Dipole_Debye	3.36852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	0.055
PM7_COSMO_Area_square_ang	417.69
PM7_COSMO_Volue_cubic_ang	528.24
PM7_Electron_Affinity_ev	-0.055
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	9.918
PM7_Global_Hardness_ev	4.959
PM7_Global_Softness_ev	0.20165355918531963
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.23975
PM7_Electrophilicity_ev	2.424805001008268
OPENEYE_Name	(~{Z})-8-hydroxydocos-7-en-6-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCCC)O)CCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C(=C/C(=O)CCCCC)/O
InChI	1/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h20,24H,3-19H2,1-2H3
InChI_3D	1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h20,24H,3-19H2,1-2H3/b22-20-
AuxInfo	1/0/N:4,3,9,8,13,12,15,17,19,21,22,20,18,16,14,10,11,6,7,5,1,2,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20s21;d1;s2;s3;s3;s3;s4;s4;s4;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;s24;/rC:;0,-1.7321,0;-2.5,4.3301,0;14,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-2,3.4641,0;13,-1.7321,0;-1,1.7321,0;2,-1.7321,0;-1.5,2.5981,0;12,-1.7321,0;3,-1.7321,0;11,-1.7321,0;4,-1.7321,0;10,-1.7321,0;5,-1.7321,0;9,-1.7321,0;6,-1.7321,0;8,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;14,-1.2321,0;14,-2.2321,0;14.5,-1.7321,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-1.2321,0;1,-2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;13,-2.2321,0;13,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;2,-1.2321,0;2,-2.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;12,-2.2321,0;12,-1.2321,0;3,-1.2321,0;3,-2.2321,0;11,-2.2321,0;11,-1.2321,0;4,-1.2321,0;4,-2.2321,0;10,-2.2321,0;10,-1.2321,0;5,-1.2321,0;5,-2.2321,0;9,-2.2321,0;9,-1.2321,0;6,-1.2321,0;6,-2.2321,0;8,-2.2321,0;8,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;
Duplicates	ChEBI180021_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180021_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180021_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180021_t1.sdf