CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195961 (2538709)

Formula C₁₈H₁₃F₃O₃

MW 334.3

InChIKey SVBNLSOWQNDJMJ-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 -219.4619

PM7_Total_Energy_ev -4669.33648

PM7_Electronic_Energy_ev -30006.09129

PM7_Dipole_Debye 2.36311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 322.12

PM7_COSMO_Volue_cubic_ang 363.06

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 3.1484287251853624

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

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

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

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

InChI_3D 1S/C18H13F3O3/c19-18(20,21)24-15-3-1-2-11(9-15)8-13-5-4-12-6-7-14(22)10-16(12)17(13)23/h1-3,6-10,22H,4-5H2/b13-8+

AuxInfo 1/0/N:1,2,4,16,17,3,5,15,7,6,9,10,14,11,12,8,13,18,22,23,24,20,19,21/E:(19,20,21)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;s5d6;d4s7;s8;s13;s9w14;s10;s14s16;;d13;s11;s12s18;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;7.5958,4.1371,0;2.6037,-1.4989,0;-.8653,-.5012,0;6.729,3.6385,0;8.0945,3.2703,0;7.0972,5.0039,0;8.4626,4.6357,0;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 CHEMBL5195961

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195961.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195961.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195961.sdf

Formula	C₁₈H₁₃F₃O₃
MW	334.3
InChIKey	SVBNLSOWQNDJMJ-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	-219.4619
PM7_Total_Energy_ev	-4669.33648
PM7_Electronic_Energy_ev	-30006.09129
PM7_Dipole_Debye	2.36311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	322.12
PM7_COSMO_Volue_cubic_ang	363.06
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	3.1484287251853624
OPENEYE_Name	(2~{E})-7-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methylene]tetralin-1-one
SMILES	c1cc(cc(c1)OC(F)(F)F)C=C2C(=O)c3cc(ccc3CC2)O
Canonical_SMILES	Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(c1)OC(F)(F)F)/CC2
InChI	1/C18H13F3O3/c19-18(20,21)24-15-3-1-2-11(9-15)8-13-5-4-12-6-7-14(22)10-16(12)17(13)23/h1-3,6-10,22H,4-5H2
InChI_3D	1S/C18H13F3O3/c19-18(20,21)24-15-3-1-2-11(9-15)8-13-5-4-12-6-7-14(22)10-16(12)17(13)23/h1-3,6-10,22H,4-5H2/b13-8+
AuxInfo	1/0/N:1,2,4,16,17,3,5,15,7,6,9,10,14,11,12,8,13,18,22,23,24,20,19,21/E:(19,20,21)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;s5d6;d4s7;s8;s13;s9w14;s10;s14s16;;d13;s11;s12s18;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;7.5958,4.1371,0;2.6037,-1.4989,0;-.8653,-.5012,0;6.729,3.6385,0;8.0945,3.2703,0;7.0972,5.0039,0;8.4626,4.6357,0;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	CHEMBL5195961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195961.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195961.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195961.sdf