CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197772 (2540664)

Formula C₂₂H₂₆O₆

MW 386.44

InChIKey PBVWUIMYVUFIIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.2425

PSA 63.22

MR 108.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.68333

PM7_Total_Energy_ev -4822.55433

PM7_Electronic_Energy_ev -38509.59638

PM7_Dipole_Debye 7.18744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 416.17

PM7_COSMO_Volue_cubic_ang 475.2

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.020880004766444

OPENEYE_Name (~{E})-1-(2,4-dimethoxy-3,5-dimethyl-phenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1c(c(c(c(c1C)OC)C)OC)C(=O)C=Cc2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)/C=C/C(=O)c1cc(C)c(c(c1OC)C)OC

InChI 1/C22H26O6/c1-13-10-16(21(27-6)14(2)20(13)26-5)17(23)9-8-15-11-18(24-3)22(28-7)19(12-15)25-4/h8-12H,1-7H3

InChI_3D 1S/C22H26O6/c1-13-10-16(21(27-6)14(2)20(13)26-5)17(23)9-8-15-11-18(24-3)22(28-7)19(12-15)25-4/h8-12H,1-7H3/b9-8+

AuxInfo 1/0/N:16,17,18,19,21,20,22,13,14,1,2,3,6,7,5,4,15,8,9,11,10,12,23,24,25,27,26,28/E:(3,4)(11,12)(18,19)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;;s2;d3;s4d7;d6s7;d8s9;s5;w13;s4s14;s6;s7;;;;;;d15;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;-1.7291,-4.75,0;-2.5966,-3.2475,0;;-1.7321,-3.75,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-5.2526,0;-3.4672,-3.7501,0;.8675,.4975,0;0,2.0104,0;-3.4731,-4.7552,0;-.866,-3.25,0;-.866,-2.25,0;0,-1.75,0;-2.3856,2.3732,0;2.3856,2.3732,0;-1.7292,-6.7501,0;-5.1992,-3.745,0;1.7313,-1.0038,0;-.866,3.5104,0;-4.3391,-6.2552,0;.866,-2.25,0;-2.5967,-6.2526,0;-4.3317,-3.2475,0;1.7328,-.0038,0;0,3.0104,0;-4.3391,-5.2552,0;-1.3001,.2469,0;-1.2958,-4.9994,0;-2.5959,-2.7475,0;-.433,-3.5,0;-1.299,-2,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.4805,-6.3163,0;-1.978,-7.1838,0;-1.2955,-6.9988,0;-4.9505,-4.1787,0;-5.4479,-3.3112,0;-5.633,-3.9937,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.8391,-6.2552,0;-4.8391,-6.2552,0;-4.3391,-6.7552,0;

Duplicates CHEMBL5197772

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197772.sdf

Formula	C₂₂H₂₆O₆
MW	386.44
InChIKey	PBVWUIMYVUFIIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.2425
PSA	63.22
MR	108.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.68333
PM7_Total_Energy_ev	-4822.55433
PM7_Electronic_Energy_ev	-38509.59638
PM7_Dipole_Debye	7.18744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	416.17
PM7_COSMO_Volue_cubic_ang	475.2
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.020880004766444
OPENEYE_Name	(~{E})-1-(2,4-dimethoxy-3,5-dimethyl-phenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1c(c(c(c(c1C)OC)C)OC)C(=O)C=Cc2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)/C=C/C(=O)c1cc(C)c(c(c1OC)C)OC
InChI	1/C22H26O6/c1-13-10-16(21(27-6)14(2)20(13)26-5)17(23)9-8-15-11-18(24-3)22(28-7)19(12-15)25-4/h8-12H,1-7H3
InChI_3D	1S/C22H26O6/c1-13-10-16(21(27-6)14(2)20(13)26-5)17(23)9-8-15-11-18(24-3)22(28-7)19(12-15)25-4/h8-12H,1-7H3/b9-8+
AuxInfo	1/0/N:16,17,18,19,21,20,22,13,14,1,2,3,6,7,5,4,15,8,9,11,10,12,23,24,25,27,26,28/E:(3,4)(11,12)(18,19)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;;s2;d3;s4d7;d6s7;d8s9;s5;w13;s4s14;s6;s7;;;;;;d15;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;-1.7291,-4.75,0;-2.5966,-3.2475,0;;-1.7321,-3.75,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-5.2526,0;-3.4672,-3.7501,0;.8675,.4975,0;0,2.0104,0;-3.4731,-4.7552,0;-.866,-3.25,0;-.866,-2.25,0;0,-1.75,0;-2.3856,2.3732,0;2.3856,2.3732,0;-1.7292,-6.7501,0;-5.1992,-3.745,0;1.7313,-1.0038,0;-.866,3.5104,0;-4.3391,-6.2552,0;.866,-2.25,0;-2.5967,-6.2526,0;-4.3317,-3.2475,0;1.7328,-.0038,0;0,3.0104,0;-4.3391,-5.2552,0;-1.3001,.2469,0;-1.2958,-4.9994,0;-2.5959,-2.7475,0;-.433,-3.5,0;-1.299,-2,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.4805,-6.3163,0;-1.978,-7.1838,0;-1.2955,-6.9988,0;-4.9505,-4.1787,0;-5.4479,-3.3112,0;-5.633,-3.9937,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.8391,-6.2552,0;-4.8391,-6.2552,0;-4.3391,-6.7552,0;
Duplicates	CHEMBL5197772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197772.sdf