CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196878 (2539724)

Formula C₁₈H₁₃F₃O₂

MW 318.3

InChIKey RHEMFZDKEKDVRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.6235

PSA 37.3

MR 80.9325

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.95806

PM7_Total_Energy_ev -4374.17981

PM7_Electronic_Energy_ev -27289.14755

PM7_Dipole_Debye 3.32953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 315.98

PM7_COSMO_Volue_cubic_ang 353

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 3.2486727027027027

OPENEYE_Name (2~{E})-7-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylene]tetralin-1-one

SMILES c1cc(cc(c1)C(F)(F)F)C=C2C(=O)c3cc(ccc3CC2)O

Canonical_SMILES Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(c1)C(F)(F)F)/CC2

InChI 1/C18H13F3O2/c19-18(20,21)14-3-1-2-11(9-14)8-13-5-4-12-6-7-15(22)10-16(12)17(13)23/h1-3,6-10,22H,4-5H2

InChI_3D 1S/C18H13F3O2/c19-18(20,21)14-3-1-2-11(9-14)8-13-5-4-12-6-7-15(22)10-16(12)17(13)23/h1-3,6-10,22H,4-5H2/b13-8+

AuxInfo 1/0/N:1,2,4,16,17,3,5,15,7,6,9,10,14,11,12,8,13,18,21,22,23,20,19/E:(19,20,21)/rA:36nCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;d4s7;s5d6;s8;s13;s9w14;s10;s14s16;s11;d13;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s20;/rC:7.5914,.3742,0;6.7231,-.1219,0;.8679,1.5135,0;7.593,1.3794,0;0,1.0057,0;.8679,-.4978,0;5.858,1.3821,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7263,1.8885,0;;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7279,2.8885,0;2.6037,-1.4989,0;-.8653,-.5012,0;7.7279,2.8869,0;5.7279,2.89,0;6.7294,3.8885,0;8.0237,.1229,0;6.7223,-.6219,0;.8679,2.0135,0;8.0271,1.6274,0;-.4337,1.2544,0;.8677,-.9978,0;5.4246,1.6315,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.8646,-1.0012,0;

Duplicates CHEMBL5196878

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196878.sdf

Formula	C₁₈H₁₃F₃O₂
MW	318.3
InChIKey	RHEMFZDKEKDVRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.6235
PSA	37.3
MR	80.9325
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.95806
PM7_Total_Energy_ev	-4374.17981
PM7_Electronic_Energy_ev	-27289.14755
PM7_Dipole_Debye	3.32953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	315.98
PM7_COSMO_Volue_cubic_ang	353
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	3.2486727027027027
OPENEYE_Name	(2~{E})-7-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylene]tetralin-1-one
SMILES	c1cc(cc(c1)C(F)(F)F)C=C2C(=O)c3cc(ccc3CC2)O
Canonical_SMILES	Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(c1)C(F)(F)F)/CC2
InChI	1/C18H13F3O2/c19-18(20,21)14-3-1-2-11(9-14)8-13-5-4-12-6-7-15(22)10-16(12)17(13)23/h1-3,6-10,22H,4-5H2
InChI_3D	1S/C18H13F3O2/c19-18(20,21)14-3-1-2-11(9-14)8-13-5-4-12-6-7-15(22)10-16(12)17(13)23/h1-3,6-10,22H,4-5H2/b13-8+
AuxInfo	1/0/N:1,2,4,16,17,3,5,15,7,6,9,10,14,11,12,8,13,18,21,22,23,20,19/E:(19,20,21)/rA:36nCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;d4s7;s5d6;s8;s13;s9w14;s10;s14s16;s11;d13;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s20;/rC:7.5914,.3742,0;6.7231,-.1219,0;.8679,1.5135,0;7.593,1.3794,0;0,1.0057,0;.8679,-.4978,0;5.858,1.3821,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7263,1.8885,0;;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7279,2.8885,0;2.6037,-1.4989,0;-.8653,-.5012,0;7.7279,2.8869,0;5.7279,2.89,0;6.7294,3.8885,0;8.0237,.1229,0;6.7223,-.6219,0;.8679,2.0135,0;8.0271,1.6274,0;-.4337,1.2544,0;.8677,-.9978,0;5.4246,1.6315,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5196878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196878.sdf