CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197790 (2540683)

Formula C₁₈H₁₃F₃O₃

MW 334.3

InChIKey NEZICGAMRAWZCW-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 -218.90896

PM7_Total_Energy_ev -4669.33207

PM7_Electronic_Energy_ev -29205.25302

PM7_Dipole_Debye 1.84892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 325.64

PM7_COSMO_Volue_cubic_ang 361.13

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.1738300718132852

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

SMILES c1cc(ccc1C=C2C(=O)c3cc(ccc3CC2)O)OC(F)(F)F

Canonical_SMILES Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(cc1)OC(F)(F)F)/CC2

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

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

AuxInfo 1/0/N:1,2,16,17,3,6,4,5,15,7,9,10,14,12,11,8,13,18,22,23,24,20,19,21/E:(1,2)(7,8)(19,20,21)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;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:6.721,-.1257,0;5.8536,1.3769,0;.8679,1.5135,0;7.5915,.3768,0;6.7242,1.8794,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;7.5976,1.3819,0;;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;9.9792,1.7566,0;2.6037,-1.4989,0;-.8653,-.5012,0;9.1132,2.2567,0;9.4791,.8907,0;10.4793,2.6226,0;10.8452,1.2565,0;6.7202,-.6257,0;5.4203,1.6264,0;.8679,2.0135,0;8.0238,.1255,0;6.7228,2.3794,0;-.4337,1.2544,0;.8677,-.9978,0;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 CHEMBL5197790

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197790.sdf

Formula	C₁₈H₁₃F₃O₃
MW	334.3
InChIKey	NEZICGAMRAWZCW-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	-218.90896
PM7_Total_Energy_ev	-4669.33207
PM7_Electronic_Energy_ev	-29205.25302
PM7_Dipole_Debye	1.84892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	325.64
PM7_COSMO_Volue_cubic_ang	361.13
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.1738300718132852
OPENEYE_Name	(2~{E})-7-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methylene]tetralin-1-one
SMILES	c1cc(ccc1C=C2C(=O)c3cc(ccc3CC2)O)OC(F)(F)F
Canonical_SMILES	Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(cc1)OC(F)(F)F)/CC2
InChI	1/C18H13F3O3/c19-18(20,21)24-15-7-1-11(2-8-15)9-13-4-3-12-5-6-14(22)10-16(12)17(13)23/h1-2,5-10,22H,3-4H2
InChI_3D	1S/C18H13F3O3/c19-18(20,21)24-15-7-1-11(2-8-15)9-13-4-3-12-5-6-14(22)10-16(12)17(13)23/h1-2,5-10,22H,3-4H2/b13-9+
AuxInfo	1/0/N:1,2,16,17,3,6,4,5,15,7,9,10,14,12,11,8,13,18,22,23,24,20,19,21/E:(1,2)(7,8)(19,20,21)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;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:6.721,-.1257,0;5.8536,1.3769,0;.8679,1.5135,0;7.5915,.3768,0;6.7242,1.8794,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;7.5976,1.3819,0;;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;9.9792,1.7566,0;2.6037,-1.4989,0;-.8653,-.5012,0;9.1132,2.2567,0;9.4791,.8907,0;10.4793,2.6226,0;10.8452,1.2565,0;6.7202,-.6257,0;5.4203,1.6264,0;.8679,2.0135,0;8.0238,.1255,0;6.7228,2.3794,0;-.4337,1.2544,0;.8677,-.9978,0;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	CHEMBL5197790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197790.sdf