CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103006_t0 (3115)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey JFOLIEXFFOBCSM-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.9587

PSA 52.6

MR 98.757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.06939

PM7_Total_Energy_ev -4028.72244

PM7_Electronic_Energy_ev -27715.02011

PM7_Dipole_Debye 1.37023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 391.05

PM7_COSMO_Volue_cubic_ang 418.06

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.857101038145823

OPENEYE_Name (1~{E},6~{E})-1,7-bis(4-methoxyphenyl)hepta-1,6-diene-3,5-dione

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

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

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/h3-14H,15H2,1-2H3

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/h3-14H,15H2,1-2H3/b9-3+,10-4+

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:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;;;s17s18;d17;d18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-6.4975,0;4.3316,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-7.5027,0;4.3316,-7.5027,0;;3.4641,-6,0;0,2.0104,0;3.4641,-8.0104,0;0,-1,0;3.4641,-5,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;2.5981,-3.5,0;-.866,3.5104,0;2.5981,-9.5104,0;1.7321,-3,0;0,-3,0;3.4641,-3,0;0,3.0104,0;3.4641,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,-6.2469,0;4.7643,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1629,-7.7514,0;4.7653,-7.7514,0;-.433,-1.25,0;3.8971,-4.75,0;1.299,-1.25,0;2.1651,-4.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.3481,-9.0774,0;2.8481,-9.9434,0;2.1651,-9.7604,0;1.9821,-2.567,0;1.4821,-3.433,0;

Duplicates CHEMBL103006_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t0.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	JFOLIEXFFOBCSM-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.9587
PSA	52.6
MR	98.757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.06939
PM7_Total_Energy_ev	-4028.72244
PM7_Electronic_Energy_ev	-27715.02011
PM7_Dipole_Debye	1.37023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	391.05
PM7_COSMO_Volue_cubic_ang	418.06
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.857101038145823
OPENEYE_Name	(1~{E},6~{E})-1,7-bis(4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILES	c1cc(ccc1C=CC(=O)CC(=O)C=Cc2ccc(cc2)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)CC(=O)/C=C/c1ccc(cc1)OC
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/h3-14H,15H2,1-2H3
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/h3-14H,15H2,1-2H3/b9-3+,10-4+
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:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;;;s17s18;d17;d18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-6.4975,0;4.3316,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-7.5027,0;4.3316,-7.5027,0;;3.4641,-6,0;0,2.0104,0;3.4641,-8.0104,0;0,-1,0;3.4641,-5,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;2.5981,-3.5,0;-.866,3.5104,0;2.5981,-9.5104,0;1.7321,-3,0;0,-3,0;3.4641,-3,0;0,3.0104,0;3.4641,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,-6.2469,0;4.7643,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1629,-7.7514,0;4.7653,-7.7514,0;-.433,-1.25,0;3.8971,-4.75,0;1.299,-1.25,0;2.1651,-4.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.3481,-9.0774,0;2.8481,-9.9434,0;2.1651,-9.7604,0;1.9821,-2.567,0;1.4821,-3.433,0;
Duplicates	CHEMBL103006_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103006_t0.sdf