CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105883 (6137)

Formula C₁₉H₁₅F₃O₂

MW 332.33

InChIKey RRHCHJKWTIPZON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.5536

PSA 40.46

MR 88.364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.66982

PM7_Total_Energy_ev -4524.26445

PM7_Electronic_Energy_ev -31344.29086

PM7_Dipole_Debye 4.04836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 312.17

PM7_COSMO_Volue_cubic_ang 371.76

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.9197224209704697

OPENEYE_Name 5,7-dimethyl-6-[2-(trifluoromethyl)phenyl]naphthalene-2,3-diol

SMILES c1ccc(c(c1)c2c(cc3cc(c(cc3c2C)O)O)C)C(F)(F)F

Canonical_SMILES Cc1cc2cc(O)c(cc2c(c1c1ccccc1C(F)(F)F)C)O

InChI 1/C19H15F3O2/c1-10-7-12-8-16(23)17(24)9-14(12)11(2)18(10)13-5-3-4-6-15(13)19(20,21)22/h3-9,23-24H,1-2H3

InChI_3D 1S/C19H15F3O2/c1-10-7-12-8-16(23)17(24)9-14(12)11(2)18(10)13-5-3-4-6-15(13)19(20,21)22/h3-9,23-24H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,13,14,8,10,9,12,15,16,11,19,22,23,24,20,21/E:(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s7s8;d3;s10;d4s10;s5d11;d9s11;d6;d7s15;s13;s14;s12;s15;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-3.2532,1.8661,0;-3.2619,2.8661,0;-2.3856,1.3686,0;-2.3943,3.3738,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;-1.518,2.8815,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-.6549,3.3865,0;4.3408,-.4979,0;4.3394,1.5081,0;-1.16,4.2496,0;-.1499,2.5234,0;.2082,3.8916,0;-3.6847,1.6136,0;-3.6967,3.1129,0;-2.3835,.8686,0;-2.3987,3.8738,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;

Duplicates CHEMBL105883

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105883.sdf

Formula	C₁₉H₁₅F₃O₂
MW	332.33
InChIKey	RRHCHJKWTIPZON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.5536
PSA	40.46
MR	88.364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.66982
PM7_Total_Energy_ev	-4524.26445
PM7_Electronic_Energy_ev	-31344.29086
PM7_Dipole_Debye	4.04836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	312.17
PM7_COSMO_Volue_cubic_ang	371.76
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.9197224209704697
OPENEYE_Name	5,7-dimethyl-6-[2-(trifluoromethyl)phenyl]naphthalene-2,3-diol
SMILES	c1ccc(c(c1)c2c(cc3cc(c(cc3c2C)O)O)C)C(F)(F)F
Canonical_SMILES	Cc1cc2cc(O)c(cc2c(c1c1ccccc1C(F)(F)F)C)O
InChI	1/C19H15F3O2/c1-10-7-12-8-16(23)17(24)9-14(12)11(2)18(10)13-5-3-4-6-15(13)19(20,21)22/h3-9,23-24H,1-2H3
InChI_3D	1S/C19H15F3O2/c1-10-7-12-8-16(23)17(24)9-14(12)11(2)18(10)13-5-3-4-6-15(13)19(20,21)22/h3-9,23-24H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,13,14,8,10,9,12,15,16,11,19,22,23,24,20,21/E:(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s7s8;d3;s10;d4s10;s5d11;d9s11;d6;d7s15;s13;s14;s12;s15;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-3.2532,1.8661,0;-3.2619,2.8661,0;-2.3856,1.3686,0;-2.3943,3.3738,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;-1.518,2.8815,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-.6549,3.3865,0;4.3408,-.4979,0;4.3394,1.5081,0;-1.16,4.2496,0;-.1499,2.5234,0;.2082,3.8916,0;-3.6847,1.6136,0;-3.6967,3.1129,0;-2.3835,.8686,0;-2.3987,3.8738,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;
Duplicates	CHEMBL105883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105883.sdf