CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199774 (2542771)

Formula C₂₀H₂₂O₃

MW 310.39

InChIKey OCNFEWGFIVVJLE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

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 3.66

logP 4.3961

PSA 46.53

MR 93.77

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.41045

PM7_Total_Energy_ev -3638.55531

PM7_Electronic_Energy_ev -28650.79781

PM7_Dipole_Debye 3.89052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 320.77

PM7_COSMO_Volue_cubic_ang 408.89

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.147085966981132

OPENEYE_Name (~{E})-1-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-hept-6-en-3-one

SMILES c1ccc(cc1)C=CCCC(=O)CCc2ccc(c(c2)OC)O

Canonical_SMILES COc1cc(CCC(=O)CC/C=Cc2ccccc2)ccc1O

InChI 1/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,12,14-15,22H,6,10-11,13H2,1H3

InChI_3D 1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,12,14-15,22H,6,10-11,13H2,1H3/b9-5+

AuxInfo 1/0/N:16,1,2,3,14,18,4,5,13,20,17,6,19,7,8,9,10,15,11,12,21,22,23/E:(3,4)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;;;s10;s14;s15s17;s15s18;d15;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,9.0104,0;2.5974,9.5142,0;2.6033,7.5091,0;0,2.0104,0;1.7321,8.0104,0;3.4686,9.0129,0;3.476,8.0078,0;0,3.0104,0;-.866,3.5104,0;-.866,6.5104,0;4.3442,6.509,0;.866,7.5104,0;-.866,4.5104,0;0,7.0104,0;-.866,5.5104,0;-1.7321,7.0104,0;4.3324,9.5167,0;4.3428,7.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,9.2598,0;2.5959,10.0142,0;2.6026,7.0091,0;.433,3.2604,0;-1.299,3.2604,0;3.8442,6.5083,0;4.8442,6.5097,0;4.3449,6.009,0;1.116,7.0774,0;.616,7.9434,0;-1.366,4.5104,0;-.366,4.5104,0;-.25,7.4434,0;.25,6.5774,0;-.366,5.5104,0;-1.366,5.5104,0;4.3302,10.0167,0;

Duplicates CHEMBL5199774

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.sdf

Formula	C₂₀H₂₂O₃
MW	310.39
InChIKey	OCNFEWGFIVVJLE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
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	3.66
logP	4.3961
PSA	46.53
MR	93.77
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.41045
PM7_Total_Energy_ev	-3638.55531
PM7_Electronic_Energy_ev	-28650.79781
PM7_Dipole_Debye	3.89052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	320.77
PM7_COSMO_Volue_cubic_ang	408.89
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.147085966981132
OPENEYE_Name	(~{E})-1-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-hept-6-en-3-one
SMILES	c1ccc(cc1)C=CCCC(=O)CCc2ccc(c(c2)OC)O
Canonical_SMILES	COc1cc(CCC(=O)CC/C=Cc2ccccc2)ccc1O
InChI	1/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,12,14-15,22H,6,10-11,13H2,1H3
InChI_3D	1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,12,14-15,22H,6,10-11,13H2,1H3/b9-5+
AuxInfo	1/0/N:16,1,2,3,14,18,4,5,13,20,17,6,19,7,8,9,10,15,11,12,21,22,23/E:(3,4)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;;;s10;s14;s15s17;s15s18;d15;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,9.0104,0;2.5974,9.5142,0;2.6033,7.5091,0;0,2.0104,0;1.7321,8.0104,0;3.4686,9.0129,0;3.476,8.0078,0;0,3.0104,0;-.866,3.5104,0;-.866,6.5104,0;4.3442,6.509,0;.866,7.5104,0;-.866,4.5104,0;0,7.0104,0;-.866,5.5104,0;-1.7321,7.0104,0;4.3324,9.5167,0;4.3428,7.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,9.2598,0;2.5959,10.0142,0;2.6026,7.0091,0;.433,3.2604,0;-1.299,3.2604,0;3.8442,6.5083,0;4.8442,6.5097,0;4.3449,6.009,0;1.116,7.0774,0;.616,7.9434,0;-1.366,4.5104,0;-.366,4.5104,0;-.25,7.4434,0;.25,6.5774,0;-.366,5.5104,0;-1.366,5.5104,0;4.3302,10.0167,0;
Duplicates	CHEMBL5199774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.sdf