CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196622 (2539434)

Formula C₂₀H₁₈O₃

MW 306.36

InChIKey HYCJGTLJXNMHBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.2527

PSA 46.53

MR 93.614

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.8356

PM7_Total_Energy_ev -3583.45297

PM7_Electronic_Energy_ev -23064.53532

PM7_Dipole_Debye 5.07066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 366.47

PM7_COSMO_Volue_cubic_ang 383.23

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.212711010330058

OPENEYE_Name (1~{E},4~{E},6~{E})-7-(3-hydroxyphenyl)-1-(4-methoxyphenyl)hepta-1,4,6-trien-3-one

SMILES c1cc(cc(c1)O)C=CC=CC(=O)C=Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)/C=C/C=C/c1cccc(c1)O

InChI 1/C20H18O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h2-15,22H,1H3

InChI_3D 1S/C20H18O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h2-15,22H,1H3/b5-2+,7-3+,12-9+

AuxInfo 1/0/N:20,16,17,1,14,2,18,5,13,3,4,15,6,7,8,9,10,19,12,11,21,22,23/E:(10,11)(13,14)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;w13;w14;s16;w17;s15s18;;d19;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s18;s20;s20;s20;s22;/rC:-.8675,.4975,0;;3.4547,-6.0038,0;5.1897,-6.0063,0;-.8675,1.5027,0;3.4532,-7.009,0;5.1882,-7.0115,0;.8675,1.5027,0;4.3229,-5.5075,0;.8675,.4975,0;4.32,-7.5179,0;0,2.0104,0;4.3243,-4.5075,0;1.7328,-.0038,0;3.459,-4.0063,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;3.4605,-3.0063,0;3.4518,-9.0167,0;4.3272,-2.5075,0;0,3.0104,0;4.3185,-8.5179,0;-1.3001,.2469,0;0,-.5,0;3.0224,-5.7525,0;5.6227,-5.7563,0;-1.3012,1.7514,0;3.0191,-7.2571,0;5.6216,-7.2608,0;1.3012,1.7514,0;4.7577,-4.2581,0;2.1662,.2456,0;3.0257,-4.2556,0;1.298,-1.2531,0;3.03,-1.2556,0;2.1618,-2.7544,0;3.2024,-8.5833,0;3.7011,-9.45,0;3.0184,-9.266,0;-.433,3.2604,0;

Duplicates CHEMBL5196622

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196622.sdf

Formula	C₂₀H₁₈O₃
MW	306.36
InChIKey	HYCJGTLJXNMHBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.2527
PSA	46.53
MR	93.614
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.8356
PM7_Total_Energy_ev	-3583.45297
PM7_Electronic_Energy_ev	-23064.53532
PM7_Dipole_Debye	5.07066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	366.47
PM7_COSMO_Volue_cubic_ang	383.23
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.212711010330058
OPENEYE_Name	(1~{E},4~{E},6~{E})-7-(3-hydroxyphenyl)-1-(4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(cc(c1)O)C=CC=CC(=O)C=Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)/C=C/C=C/c1cccc(c1)O
InChI	1/C20H18O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h2-15,22H,1H3
InChI_3D	1S/C20H18O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h2-15,22H,1H3/b5-2+,7-3+,12-9+
AuxInfo	1/0/N:20,16,17,1,14,2,18,5,13,3,4,15,6,7,8,9,10,19,12,11,21,22,23/E:(10,11)(13,14)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;w13;w14;s16;w17;s15s18;;d19;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s18;s20;s20;s20;s22;/rC:-.8675,.4975,0;;3.4547,-6.0038,0;5.1897,-6.0063,0;-.8675,1.5027,0;3.4532,-7.009,0;5.1882,-7.0115,0;.8675,1.5027,0;4.3229,-5.5075,0;.8675,.4975,0;4.32,-7.5179,0;0,2.0104,0;4.3243,-4.5075,0;1.7328,-.0038,0;3.459,-4.0063,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;3.4605,-3.0063,0;3.4518,-9.0167,0;4.3272,-2.5075,0;0,3.0104,0;4.3185,-8.5179,0;-1.3001,.2469,0;0,-.5,0;3.0224,-5.7525,0;5.6227,-5.7563,0;-1.3012,1.7514,0;3.0191,-7.2571,0;5.6216,-7.2608,0;1.3012,1.7514,0;4.7577,-4.2581,0;2.1662,.2456,0;3.0257,-4.2556,0;1.298,-1.2531,0;3.03,-1.2556,0;2.1618,-2.7544,0;3.2024,-8.5833,0;3.7011,-9.45,0;3.0184,-9.266,0;-.433,3.2604,0;
Duplicates	CHEMBL5196622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196622.sdf