CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103068 (3172)

Formula C₂₂H₃₀O₃

MW 342.48

InChIKey HPTIOKGRGRGEQH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.4177

PSA 54.37

MR 104.836

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.50716

PM7_Total_Energy_ev -3993.03701

PM7_Electronic_Energy_ev -31412.40767

PM7_Dipole_Debye 5.30859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 402.28

PM7_COSMO_Volue_cubic_ang 464.45

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.292348342612974

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

SMILES C1(=C(C(CC(C1=O)(C)C)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C

Canonical_SMILES C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(=O)C(CC1(C)C)(C)C

InChI 1/C22H30O3/c1-15(9-8-10-16(2)13-19(23)24)11-12-18-17(3)20(25)22(6,7)14-21(18,4)5/h8-13H,14H2,1-7H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H30O3/c1-15(9-8-10-16(2)13-19(23)24)11-12-18-17(3)20(25)22(6,7)14-21(18,4)5/h8-13H,14H2,1-7H3,(H,23,24)/b10-8+,12-11+,15-9+,16-13+

AuxInfo 1/1/N:17,18,16,19,20,21,22,6,8,7,5,4,9,13,10,11,1,2,12,3,14,15,24,25,23/E:(4,5)(6,7)(23,24)/F:17,18,16,19,20,21,22,6,8,7,5,4,9,13,10,11,1,2,12,3,14,15,25,24,23/E:(4,5)(6,7)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s2s13;s3s13;s1;s10;s11;s14;s14;s15;s15;d3;d12;s12;s4;s5;s6;s7;s8;s9;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8675,-.4975,0;;1.735,0,0;-.8653,-.5013,0;-.8638,-1.5013,0;-2.593,-3.5038,0;-2.5915,-4.5038,0;-1.7277,-3.0025,0;-1.7233,-6.0025,0;-1.7291,-2.0025,0;-1.7248,-5.0025,0;-2.5886,-6.5038,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.2475,0;-2.5959,-1.5038,0;-.8595,-4.5013,0;-1.7228,.6979,0;-.605,2.6473,0;2.34,2.6473,0;3.4578,.6979,0;2.6003,-.5013,0;-3.4554,-6.005,0;-2.5872,-7.5038,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-3.0264,-3.2544,0;-3.0242,-4.7544,0;-1.2943,-3.2519,0;-1.29,-6.2519,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;-2.3465,-1.0704,0;-2.8453,-1.9371,0;-3.0293,-1.2544,0;-.6089,-4.9339,0;-1.1101,-4.0686,0;-.4268,-4.2506,0;-1.8106,1.1902,0;-1.635,.2057,0;-2.215,.6101,0;-.1358,2.8202,0;-1.0742,2.4744,0;-.7779,3.1165,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-3.0198,-7.7544,0;

Duplicates CHEMBL103068

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103068.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103068.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103068.sdf

Formula	C₂₂H₃₀O₃
MW	342.48
InChIKey	HPTIOKGRGRGEQH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.4177
PSA	54.37
MR	104.836
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.50716
PM7_Total_Energy_ev	-3993.03701
PM7_Electronic_Energy_ev	-31412.40767
PM7_Dipole_Debye	5.30859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	402.28
PM7_COSMO_Volue_cubic_ang	464.45
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.292348342612974
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILES	C1(=C(C(CC(C1=O)(C)C)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(=O)C(CC1(C)C)(C)C
InChI	1/C22H30O3/c1-15(9-8-10-16(2)13-19(23)24)11-12-18-17(3)20(25)22(6,7)14-21(18,4)5/h8-13H,14H2,1-7H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H30O3/c1-15(9-8-10-16(2)13-19(23)24)11-12-18-17(3)20(25)22(6,7)14-21(18,4)5/h8-13H,14H2,1-7H3,(H,23,24)/b10-8+,12-11+,15-9+,16-13+
AuxInfo	1/1/N:17,18,16,19,20,21,22,6,8,7,5,4,9,13,10,11,1,2,12,3,14,15,24,25,23/E:(4,5)(6,7)(23,24)/F:17,18,16,19,20,21,22,6,8,7,5,4,9,13,10,11,1,2,12,3,14,15,25,24,23/E:(4,5)(6,7)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s2s13;s3s13;s1;s10;s11;s14;s14;s15;s15;d3;d12;s12;s4;s5;s6;s7;s8;s9;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8675,-.4975,0;;1.735,0,0;-.8653,-.5013,0;-.8638,-1.5013,0;-2.593,-3.5038,0;-2.5915,-4.5038,0;-1.7277,-3.0025,0;-1.7233,-6.0025,0;-1.7291,-2.0025,0;-1.7248,-5.0025,0;-2.5886,-6.5038,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.2475,0;-2.5959,-1.5038,0;-.8595,-4.5013,0;-1.7228,.6979,0;-.605,2.6473,0;2.34,2.6473,0;3.4578,.6979,0;2.6003,-.5013,0;-3.4554,-6.005,0;-2.5872,-7.5038,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-3.0264,-3.2544,0;-3.0242,-4.7544,0;-1.2943,-3.2519,0;-1.29,-6.2519,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;-2.3465,-1.0704,0;-2.8453,-1.9371,0;-3.0293,-1.2544,0;-.6089,-4.9339,0;-1.1101,-4.0686,0;-.4268,-4.2506,0;-1.8106,1.1902,0;-1.635,.2057,0;-2.215,.6101,0;-.1358,2.8202,0;-1.0742,2.4744,0;-.7779,3.1165,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-3.0198,-7.7544,0;
Duplicates	CHEMBL103068
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103068.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103068.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103068.sdf