CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180020_t1 (95933)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey BWCHQGGJRXIDFX-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 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 -167.50093

PM7_Total_Energy_ev -3862.01919

PM7_Electronic_Energy_ev -29322.93797

PM7_Dipole_Debye 5.90143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.72

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 479.18

PM7_COSMO_Volue_cubic_ang 503.07

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 9.72

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 2.4217624344877198

OPENEYE_Name (~{Z})-7-hydroxydocos-7-en-9-one

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

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

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/h20,23H,3-19H2,1-2H3

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/h20,23H,3-19H2,1-2H3/b21-20-

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:;;;w1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20s21;s1;d2;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;s23;/rC:;1.5,-.866,0;-3,-5.1962,0;14.5,-.866,0;1,0,0;-.5,-.866,0;2.5,-.866,0;-2.5,-4.3301,0;13.5,-.866,0;-1,-1.7321,0;3.5,-.866,0;-2,-3.4641,0;12.5,-.866,0;-1.5,-2.5981,0;4.5,-.866,0;11.5,-.866,0;5.5,-.866,0;10.5,-.866,0;6.5,-.866,0;9.5,-.866,0;7.5,-.866,0;8.5,-.866,0;-.5,.866,0;1,-1.7321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;14.5,-1.366,0;14.5,-.366,0;15,-.866,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;2.5,-.366,0;2.5,-1.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;13.5,-.366,0;13.5,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.5,-.366,0;3.5,-1.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;12.5,-1.366,0;12.5,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;4.5,-.366,0;4.5,-1.366,0;11.5,-1.366,0;11.5,-.366,0;5.5,-.366,0;5.5,-1.366,0;10.5,-1.366,0;10.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;9.5,-1.366,0;9.5,-.366,0;7.5,-.366,0;7.5,-1.366,0;8.5,-1.366,0;8.5,-.366,0;-.25,1.299,0;

Duplicates ChEBI180020_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t1.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	BWCHQGGJRXIDFX-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	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	-167.50093
PM7_Total_Energy_ev	-3862.01919
PM7_Electronic_Energy_ev	-29322.93797
PM7_Dipole_Debye	5.90143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.72
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	479.18
PM7_COSMO_Volue_cubic_ang	503.07
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	9.72
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	2.4217624344877198
OPENEYE_Name	(~{Z})-7-hydroxydocos-7-en-9-one
SMILES	C(=CC(=O)CCCCCCCCCCCCC)(CCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC(=O)/C=C(/CCCCCC)O
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/h20,23H,3-19H2,1-2H3
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/h20,23H,3-19H2,1-2H3/b21-20-
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:;;;w1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20s21;s1;d2;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;s23;/rC:;1.5,-.866,0;-3,-5.1962,0;14.5,-.866,0;1,0,0;-.5,-.866,0;2.5,-.866,0;-2.5,-4.3301,0;13.5,-.866,0;-1,-1.7321,0;3.5,-.866,0;-2,-3.4641,0;12.5,-.866,0;-1.5,-2.5981,0;4.5,-.866,0;11.5,-.866,0;5.5,-.866,0;10.5,-.866,0;6.5,-.866,0;9.5,-.866,0;7.5,-.866,0;8.5,-.866,0;-.5,.866,0;1,-1.7321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;14.5,-1.366,0;14.5,-.366,0;15,-.866,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;2.5,-.366,0;2.5,-1.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;13.5,-.366,0;13.5,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.5,-.366,0;3.5,-1.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;12.5,-1.366,0;12.5,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;4.5,-.366,0;4.5,-1.366,0;11.5,-1.366,0;11.5,-.366,0;5.5,-.366,0;5.5,-1.366,0;10.5,-1.366,0;10.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;9.5,-1.366,0;9.5,-.366,0;7.5,-.366,0;7.5,-1.366,0;8.5,-1.366,0;8.5,-.366,0;-.25,1.299,0;
Duplicates	ChEBI180020_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180020_t1.sdf