CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104049 (4174)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey GGCUJPCCTQNTJF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

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 3.66

logP 4.7816

PSA 54.37

MR 95.4818

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.05729

PM7_Total_Energy_ev -3693.19046

PM7_Electronic_Energy_ev -26991.45884

PM7_Dipole_Debye 5.01946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 374.09

PM7_COSMO_Volue_cubic_ang 419.48

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.3399412164788185

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

SMILES C1(=C(C(CCC1=O)(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)CCC1(C)C

InChI 1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

AuxInfo 1/1/N:17,18,16,19,20,6,8,7,5,4,13,14,9,10,11,1,2,3,12,15,21,22,23/E:(4,5)(22,23)/F:17,18,16,19,20,6,8,7,5,4,13,14,9,10,11,1,2,3,12,15,21,23,22/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;s3;s13;s2s14;s1;s10;s11;s15;s15;d3;d12;s12;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.0958,-.2607,0;

Duplicates CHEMBL104049

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104049.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	GGCUJPCCTQNTJF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
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	3.66
logP	4.7816
PSA	54.37
MR	95.4818
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.05729
PM7_Total_Energy_ev	-3693.19046
PM7_Electronic_Energy_ev	-26991.45884
PM7_Dipole_Debye	5.01946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	374.09
PM7_COSMO_Volue_cubic_ang	419.48
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.3399412164788185
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILES	C1(=C(C(CCC1=O)(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)CCC1(C)C
InChI	1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
AuxInfo	1/1/N:17,18,16,19,20,6,8,7,5,4,13,14,9,10,11,1,2,3,12,15,21,22,23/E:(4,5)(22,23)/F:17,18,16,19,20,6,8,7,5,4,13,14,9,10,11,1,2,3,12,15,21,23,22/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;s3;s13;s2s14;s1;s10;s11;s15;s15;d3;d12;s12;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.0958,-.2607,0;
Duplicates	CHEMBL104049
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104049.sdf