CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191681 (2534013)

Formula C₂₀H₁₇F₃O₃

MW 362.35

InChIKey HUCKVEYSFFTNOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.9351

PSA 35.53

MR 91.8935

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.03021

PM7_Total_Energy_ev -4968.45519

PM7_Electronic_Energy_ev -34780.88506

PM7_Dipole_Debye 5.76065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 351.89

PM7_COSMO_Volue_cubic_ang 402.93

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.9193773775923426

OPENEYE_Name (2~{E})-7-methoxy-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylene]tetralin-1-one

SMILES c1cc(cc(c1C=C2C(=O)c3cc(ccc3CC2)OC)C(F)(F)F)OC

Canonical_SMILES COc1ccc(c(c1)C(F)(F)F)/C=C/1CCc2c(C1=O)cc(cc2)OC

InChI 1/C20H17F3O3/c1-25-15-7-5-12-3-4-14(19(24)17(12)10-15)9-13-6-8-16(26-2)11-18(13)20(21,22)23/h5-11H,3-4H2,1-2H3

InChI_3D 1S/C20H17F3O3/c1-25-15-7-5-12-3-4-14(19(24)17(12)10-15)9-13-6-8-16(26-2)11-18(13)20(21,22)23/h5-11H,3-4H2,1-2H3/b14-9+

AuxInfo 1/0/N:18,19,16,17,2,1,4,3,15,5,6,9,8,14,11,12,7,10,13,20,24,25,26,21,22,23/E:(21,22,23)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;s2d7;s6d8;s4d5;s3d6;s7;s13;s8w14;s9;s14s16;;;s10;d13;s11s18;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:5.8535,.6269,0;.8679,1.5135,0;6.7241,1.1294,0;0,1.0057,0;.8679,-.4978,0;7.5915,-.3732,0;1.7371,0,0;5.8563,-.3731,0;1.7358,1.0057,0;6.7209,-.8757,0;;7.5975,.6319,0;2.6038,-.4989,0;3.4748,.0022,0;4.9902,-.873,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8639,-1.5012,0;9.3296,.6317,0;6.7181,-2.6257,0;2.6037,-1.4989,0;-.8653,-.5012,0;8.4636,1.1318,0;7.7181,-2.6273,0;5.7181,-2.6241,0;6.7166,-3.6257,0;5.4202,.8764,0;.8679,2.0135,0;6.7227,1.6294,0;-.4337,1.2544,0;.8677,-.9978,0;8.0237,-.6245,0;4.9902,-1.373,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;9.0795,.1987,0;9.5796,1.0647,0;9.7625,.3817,0;

Duplicates CHEMBL5191681

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191681.sdf

Formula	C₂₀H₁₇F₃O₃
MW	362.35
InChIKey	HUCKVEYSFFTNOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.9351
PSA	35.53
MR	91.8935
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.03021
PM7_Total_Energy_ev	-4968.45519
PM7_Electronic_Energy_ev	-34780.88506
PM7_Dipole_Debye	5.76065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	351.89
PM7_COSMO_Volue_cubic_ang	402.93
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.9193773775923426
OPENEYE_Name	(2~{E})-7-methoxy-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylene]tetralin-1-one
SMILES	c1cc(cc(c1C=C2C(=O)c3cc(ccc3CC2)OC)C(F)(F)F)OC
Canonical_SMILES	COc1ccc(c(c1)C(F)(F)F)/C=C/1CCc2c(C1=O)cc(cc2)OC
InChI	1/C20H17F3O3/c1-25-15-7-5-12-3-4-14(19(24)17(12)10-15)9-13-6-8-16(26-2)11-18(13)20(21,22)23/h5-11H,3-4H2,1-2H3
InChI_3D	1S/C20H17F3O3/c1-25-15-7-5-12-3-4-14(19(24)17(12)10-15)9-13-6-8-16(26-2)11-18(13)20(21,22)23/h5-11H,3-4H2,1-2H3/b14-9+
AuxInfo	1/0/N:18,19,16,17,2,1,4,3,15,5,6,9,8,14,11,12,7,10,13,20,24,25,26,21,22,23/E:(21,22,23)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;s2d7;s6d8;s4d5;s3d6;s7;s13;s8w14;s9;s14s16;;;s10;d13;s11s18;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:5.8535,.6269,0;.8679,1.5135,0;6.7241,1.1294,0;0,1.0057,0;.8679,-.4978,0;7.5915,-.3732,0;1.7371,0,0;5.8563,-.3731,0;1.7358,1.0057,0;6.7209,-.8757,0;;7.5975,.6319,0;2.6038,-.4989,0;3.4748,.0022,0;4.9902,-.873,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8639,-1.5012,0;9.3296,.6317,0;6.7181,-2.6257,0;2.6037,-1.4989,0;-.8653,-.5012,0;8.4636,1.1318,0;7.7181,-2.6273,0;5.7181,-2.6241,0;6.7166,-3.6257,0;5.4202,.8764,0;.8679,2.0135,0;6.7227,1.6294,0;-.4337,1.2544,0;.8677,-.9978,0;8.0237,-.6245,0;4.9902,-1.373,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;9.0795,.1987,0;9.5796,1.0647,0;9.7625,.3817,0;
Duplicates	CHEMBL5191681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191681.sdf