CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198447 (2541374)

Formula C₁₈H₁₃F₃O₃

MW 334.3

InChIKey MNLGJYFCZXIQTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

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 4.35

logP 4.5033

PSA 46.53

MR 82.6135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.55859

PM7_Total_Energy_ev -4669.26163

PM7_Electronic_Energy_ev -31109.68179

PM7_Dipole_Debye 4.36244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 312.21

PM7_COSMO_Volue_cubic_ang 361.07

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.088701441398866

OPENEYE_Name (2~{E})-5-hydroxy-2-[[2-(trifluoromethoxy)phenyl]methylene]tetralin-1-one

SMILES c1ccc(c(c1)C=C2C(=O)c3cccc(c3CC2)O)OC(F)(F)F

Canonical_SMILES O=C1/C(=C/c2ccccc2OC(F)(F)F)/CCc2c1cccc2O

InChI 1/C18H13F3O3/c19-18(20,21)24-16-7-2-1-4-11(16)10-12-8-9-13-14(17(12)23)5-3-6-15(13)22/h1-7,10,22H,8-9H2

InChI_3D 1S/C18H13F3O3/c19-18(20,21)24-16-7-2-1-4-11(16)10-12-8-9-13-14(17(12)23)5-3-6-15(13)22/h1-7,10,22H,8-9H2/b12-10+

AuxInfo 1/0/N:1,2,3,5,4,7,6,17,16,15,9,14,10,8,12,11,13,18,22,23,24,20,19,21/E:(19,20,21)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;d6s9;d7s10;s8;s13;s9w14;s10;s14s16;;d13;s12;s11s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s20;/rC:6.7197,1.8821,0;7.5886,1.387,0;;.8679,-.4978,0;5.8536,1.3821,0;7.5914,.3818,0;0,1.0057,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7254,-.1283,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;7.5977,-2.3759,0;2.6037,-1.4989,0;.8679,2.5135,0;6.7303,-1.8783,0;8.0953,-1.5084,0;7.1002,-3.2433,0;8.4652,-2.8734,0;6.7182,2.3821,0;8.0205,1.6389,0;-.4327,-.2506,0;.8677,-.9978,0;5.4202,1.6315,0;8.0259,.1343,0;-.4337,1.2544,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;.4349,2.7635,0;

Duplicates CHEMBL5198447

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198447.sdf

Formula	C₁₈H₁₃F₃O₃
MW	334.3
InChIKey	MNLGJYFCZXIQTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
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	4.35
logP	4.5033
PSA	46.53
MR	82.6135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.55859
PM7_Total_Energy_ev	-4669.26163
PM7_Electronic_Energy_ev	-31109.68179
PM7_Dipole_Debye	4.36244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	312.21
PM7_COSMO_Volue_cubic_ang	361.07
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.088701441398866
OPENEYE_Name	(2~{E})-5-hydroxy-2-[[2-(trifluoromethoxy)phenyl]methylene]tetralin-1-one
SMILES	c1ccc(c(c1)C=C2C(=O)c3cccc(c3CC2)O)OC(F)(F)F
Canonical_SMILES	O=C1/C(=C/c2ccccc2OC(F)(F)F)/CCc2c1cccc2O
InChI	1/C18H13F3O3/c19-18(20,21)24-16-7-2-1-4-11(16)10-12-8-9-13-14(17(12)23)5-3-6-15(13)22/h1-7,10,22H,8-9H2
InChI_3D	1S/C18H13F3O3/c19-18(20,21)24-16-7-2-1-4-11(16)10-12-8-9-13-14(17(12)23)5-3-6-15(13)22/h1-7,10,22H,8-9H2/b12-10+
AuxInfo	1/0/N:1,2,3,5,4,7,6,17,16,15,9,14,10,8,12,11,13,18,22,23,24,20,19,21/E:(19,20,21)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;d6s9;d7s10;s8;s13;s9w14;s10;s14s16;;d13;s12;s11s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s20;/rC:6.7197,1.8821,0;7.5886,1.387,0;;.8679,-.4978,0;5.8536,1.3821,0;7.5914,.3818,0;0,1.0057,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7254,-.1283,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;7.5977,-2.3759,0;2.6037,-1.4989,0;.8679,2.5135,0;6.7303,-1.8783,0;8.0953,-1.5084,0;7.1002,-3.2433,0;8.4652,-2.8734,0;6.7182,2.3821,0;8.0205,1.6389,0;-.4327,-.2506,0;.8677,-.9978,0;5.4202,1.6315,0;8.0259,.1343,0;-.4337,1.2544,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;.4349,2.7635,0;
Duplicates	CHEMBL5198447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198447.sdf