CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105655_s0 (5863)

Formula C₂₃H₂₈O₃

MW 352.47

InChIKey IMAXHSXDWYAKCB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 4.17

logP 5.031

PSA 54.37

MR 108.065

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.54816

PM7_Total_Energy_ev -4087.10522

PM7_Electronic_Energy_ev -31659.96501

PM7_Dipole_Debye 4.91152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 419.62

PM7_COSMO_Volue_cubic_ang 474.76

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.3515981356809945

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

SMILES C#CCC1C(=O)C(=C(C(C1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C

Canonical_SMILES C#CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C

InChI 1/C23H28O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h1,8,10-14,19H,9,15H2,2-6H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H28O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h1,8,10-14,19H,9,15H2,2-6H3,(H,24,25)/b11-8+,13-12+,16-10+,17-14+/t19-/m0/s1

AuxInfo 1/1/N:1,19,20,18,21,22,2,8,23,10,9,7,6,11,15,12,13,3,16,4,14,5,17,25,26,24/E:(5,6)(24,25)/F:1,19,20,18,21,22,2,8,23,10,9,7,6,11,15,12,13,3,16,4,14,5,17,26,25,24/E:(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;w6;;w8;s8;;s7w10;s9w11;s11;;s5s15;s4s15;s3;s12;s13;s17;s17;s2s16;d5;d14;s14;s1;s6;s7;s8;s9;s10;s11;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:3.6917,.3468,0;2.7073,.5223,0;-.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;-.8675,1.5129,0;0,1.0052,0;-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;1.7228,.6979,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;4.184,.259,0;-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;-1.1896,1.8953,0;-.5454,1.8953,0;.1729,1.4744,0;-.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;1.635,.2057,0;1.8106,1.1902,0;-9.0958,-.2607,0;

Duplicates CHEMBL105655_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105655_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105655_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105655_s0.sdf

Formula	C₂₃H₂₈O₃
MW	352.47
InChIKey	IMAXHSXDWYAKCB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	4.17
logP	5.031
PSA	54.37
MR	108.065
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.54816
PM7_Total_Energy_ev	-4087.10522
PM7_Electronic_Energy_ev	-31659.96501
PM7_Dipole_Debye	4.91152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	419.62
PM7_COSMO_Volue_cubic_ang	474.76
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.3515981356809945
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-[(4~{S})-2,6,6-trimethyl-3-oxo-4-prop-2-ynyl-cyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid
SMILES	C#CCC1C(=O)C(=C(C(C1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	C#CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI	1/C23H28O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h1,8,10-14,19H,9,15H2,2-6H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H28O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h1,8,10-14,19H,9,15H2,2-6H3,(H,24,25)/b11-8+,13-12+,16-10+,17-14+/t19-/m0/s1
AuxInfo	1/1/N:1,19,20,18,21,22,2,8,23,10,9,7,6,11,15,12,13,3,16,4,14,5,17,25,26,24/E:(5,6)(24,25)/F:1,19,20,18,21,22,2,8,23,10,9,7,6,11,15,12,13,3,16,4,14,5,17,26,25,24/E:(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;w6;;w8;s8;;s7w10;s9w11;s11;;s5s15;s4s15;s3;s12;s13;s17;s17;s2s16;d5;d14;s14;s1;s6;s7;s8;s9;s10;s11;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:3.6917,.3468,0;2.7073,.5223,0;-.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;-.8675,1.5129,0;0,1.0052,0;-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;1.7228,.6979,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;4.184,.259,0;-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;-1.1896,1.8953,0;-.5454,1.8953,0;.1729,1.4744,0;-.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;1.635,.2057,0;1.8106,1.1902,0;-9.0958,-.2607,0;
Duplicates	CHEMBL105655_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105655_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105655_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105655_s0.sdf