CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103006_t1 (3116)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey UOIUXHFXWVZDEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.4414

PSA 55.76

MR 99.6548

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.5262

PM7_Total_Energy_ev -4028.64087

PM7_Electronic_Energy_ev -27170.63392

PM7_Dipole_Debye 5.79627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 390.42

PM7_COSMO_Volue_cubic_ang 412.6

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.0132703611457035

OPENEYE_Name (1~{E},4~{Z},6~{E})-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one

SMILES c1cc(ccc1C=CC(=CC(=O)C=Cc2ccc(cc2)OC)O)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=C/C(=O)/C=C/c1ccc(cc1)OC)/O

InChI 1/C21H20O4/c1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17/h3-15,22H,1-2H3

InChI_3D 1S/C21H20O4/c1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17/h3-15,22H,1-2H3/b9-3+,10-4+,18-15-

AuxInfo 1/0/N:19,20,13,14,1,2,3,4,15,16,5,6,7,8,21,9,10,17,18,11,12,22,23,24,25/E:(5,6)(7,8)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;;;w17s18;s17;d18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-7,0;-2.5966,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-7.5026,0;-3.4672,-6.0001,0;;-1.7321,-6,0;0,2.0104,0;-3.4731,-7.0052,0;0,-1,0;-.866,-5.5,0;.866,-1.5,0;-.866,-4.5,0;.866,-2.5,0;0,-4,0;-.866,3.5104,0;-4.3391,-8.5052,0;0,-3,0;1.7321,-3,0;.866,-4.5,0;0,3.0104,0;-4.3391,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-7.2494,0;-2.5959,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-8.0026,0;-3.8995,-5.7488,0;-.433,-1.25,0;-.433,-5.75,0;1.299,-1.25,0;-1.299,-4.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.8391,-8.5052,0;-4.8391,-8.5052,0;-4.3391,-9.0052,0;-.433,-2.75,0;1.7321,-3.5,0;

Duplicates CHEMBL103006_t1;CHEMBL454662

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t1.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	UOIUXHFXWVZDEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.4414
PSA	55.76
MR	99.6548
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.5262
PM7_Total_Energy_ev	-4028.64087
PM7_Electronic_Energy_ev	-27170.63392
PM7_Dipole_Debye	5.79627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	390.42
PM7_COSMO_Volue_cubic_ang	412.6
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.0132703611457035
OPENEYE_Name	(1~{E},4~{Z},6~{E})-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(ccc1C=CC(=CC(=O)C=Cc2ccc(cc2)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=C/C(=O)/C=C/c1ccc(cc1)OC)/O
InChI	1/C21H20O4/c1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17/h3-15,22H,1-2H3
InChI_3D	1S/C21H20O4/c1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17/h3-15,22H,1-2H3/b9-3+,10-4+,18-15-
AuxInfo	1/0/N:19,20,13,14,1,2,3,4,15,16,5,6,7,8,21,9,10,17,18,11,12,22,23,24,25/E:(5,6)(7,8)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;;;w17s18;s17;d18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-7,0;-2.5966,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-7.5026,0;-3.4672,-6.0001,0;;-1.7321,-6,0;0,2.0104,0;-3.4731,-7.0052,0;0,-1,0;-.866,-5.5,0;.866,-1.5,0;-.866,-4.5,0;.866,-2.5,0;0,-4,0;-.866,3.5104,0;-4.3391,-8.5052,0;0,-3,0;1.7321,-3,0;.866,-4.5,0;0,3.0104,0;-4.3391,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-7.2494,0;-2.5959,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-8.0026,0;-3.8995,-5.7488,0;-.433,-1.25,0;-.433,-5.75,0;1.299,-1.25,0;-1.299,-4.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.8391,-8.5052,0;-4.8391,-8.5052,0;-4.3391,-9.0052,0;-.433,-2.75,0;1.7321,-3.5,0;
Duplicates	CHEMBL103006_t1;CHEMBL454662
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t1.sdf