CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193260 (2535739)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey XDSNSXCMNZAWIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.3617

PSA 63.6

MR 96.6505

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.85999

PM7_Total_Energy_ev -3933.71676

PM7_Electronic_Energy_ev -28224.95882

PM7_Dipole_Debye 4.59574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 386.14

PM7_COSMO_Volue_cubic_ang 412.3

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.985889014014014

OPENEYE_Name [4-[(2~{E},4~{E})-hexa-2,4-dienoyl]-3-hydroxy-2,6-dimethyl-phenyl] (2~{E},4~{E})-hexa-2,4-dienoate

SMILES c1c(c(c(c(c1C)OC(=O)C=CC=CC)C)O)C(=O)C=CC=CC

Canonical_SMILES C/C=C/C=C/C(=O)Oc1c(C)cc(c(c1C)O)C(=O)/C=C/C=C/C

InChI 1/C20H22O4/c1-5-7-9-11-17(21)16-13-14(3)20(15(4)19(16)23)24-18(22)12-10-8-6-2/h5-13,23H,1-4H3

InChI_3D 1S/C20H22O4/c1-5-7-9-11-17(21)16-13-14(3)20(15(4)19(16)23)24-18(22)12-10-8-6-2/h5-13,23H,1-4H3/b7-5+,8-6+,11-9+,12-10+

AuxInfo 1/0/N:19,20,17,18,13,14,11,12,7,8,9,10,1,3,4,2,15,16,5,6,21,22,23,24/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;s7;s8;w11;w12;s2s9;s10;s3;s4;s13;s14;d15;d16;s5;s6s16;s1;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-2.5,0;1.7321,5.7604,0;-.866,-1.5,0;.866,5.2604,0;-1.7321,-3,0;1.7321,6.7604,0;-1.7321,-4,0;2.5981,7.2604,0;0,-1,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.5981,-4.5,0;2.5981,8.2604,0;.866,-1.5,0;1.7321,3.7604,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;-.433,-2.75,0;2.1651,5.5104,0;-1.299,-1.25,0;.433,5.5104,0;-2.1651,-2.75,0;1.299,7.0104,0;-1.299,-4.25,0;3.0311,7.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8481,-4.067,0;-2.3481,-4.933,0;-3.0311,-4.75,0;2.0981,8.2604,0;3.0981,8.2604,0;2.5981,8.7604,0;2.1662,.2456,0;

Duplicates CHEMBL5193260

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193260.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	XDSNSXCMNZAWIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.3617
PSA	63.6
MR	96.6505
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.85999
PM7_Total_Energy_ev	-3933.71676
PM7_Electronic_Energy_ev	-28224.95882
PM7_Dipole_Debye	4.59574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	386.14
PM7_COSMO_Volue_cubic_ang	412.3
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.985889014014014
OPENEYE_Name	[4-[(2~{E},4~{E})-hexa-2,4-dienoyl]-3-hydroxy-2,6-dimethyl-phenyl] (2~{E},4~{E})-hexa-2,4-dienoate
SMILES	c1c(c(c(c(c1C)OC(=O)C=CC=CC)C)O)C(=O)C=CC=CC
Canonical_SMILES	C/C=C/C=C/C(=O)Oc1c(C)cc(c(c1C)O)C(=O)/C=C/C=C/C
InChI	1/C20H22O4/c1-5-7-9-11-17(21)16-13-14(3)20(15(4)19(16)23)24-18(22)12-10-8-6-2/h5-13,23H,1-4H3
InChI_3D	1S/C20H22O4/c1-5-7-9-11-17(21)16-13-14(3)20(15(4)19(16)23)24-18(22)12-10-8-6-2/h5-13,23H,1-4H3/b7-5+,8-6+,11-9+,12-10+
AuxInfo	1/0/N:19,20,17,18,13,14,11,12,7,8,9,10,1,3,4,2,15,16,5,6,21,22,23,24/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;s7;s8;w11;w12;s2s9;s10;s3;s4;s13;s14;d15;d16;s5;s6s16;s1;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-2.5,0;1.7321,5.7604,0;-.866,-1.5,0;.866,5.2604,0;-1.7321,-3,0;1.7321,6.7604,0;-1.7321,-4,0;2.5981,7.2604,0;0,-1,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.5981,-4.5,0;2.5981,8.2604,0;.866,-1.5,0;1.7321,3.7604,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;-.433,-2.75,0;2.1651,5.5104,0;-1.299,-1.25,0;.433,5.5104,0;-2.1651,-2.75,0;1.299,7.0104,0;-1.299,-4.25,0;3.0311,7.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8481,-4.067,0;-2.3481,-4.933,0;-3.0311,-4.75,0;2.0981,8.2604,0;3.0981,8.2604,0;2.5981,8.7604,0;2.1662,.2456,0;
Duplicates	CHEMBL5193260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193260.sdf