CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34879 (11318)

Formula C₁₅H₈F₆N₂O₂

MW 362.24

InChIKey YLFMCMWKHSDUCT-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.062

PSA 58.02

MR 75.9227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.00971

PM7_Total_Energy_ev -5708.44309

PM7_Electronic_Energy_ev -34486.03237

PM7_Dipole_Debye 1.85929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 313.16

PM7_COSMO_Volue_cubic_ang 348.75

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -5.4915

PM7_Electronigativity_ev 5.4915

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.706104491827455

OPENEYE_Name 3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{H}-benzimidazol-2-one

SMILES c1cc2c(cc1C(F)(F)F)[nH]c(=O)n2c3cc(ccc3O)C(F)(F)F

Canonical_SMILES Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)/f/h22H

InChI_3D 1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,20,21,22,23,24,25,16,17,19,18/E:(16,17,18)(19,20,21)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s6;s4d11;;s7;s8;s10s13;s9s11s13;d13;s12;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s16;s19;/rC:;3.614,3.1718,0;.868,.5079,0;4.2888,2.4267,0;.868,-1.5037,0;2.3281,2.0071,0;0,-1.0058,0;2.6371,2.9582,0;1.736,0,0;1.736,-1.0071,0;3.0029,1.262,0;3.9866,1.4681,0;3.2858,-.5036,0;-.8653,-1.507,0;1.9658,3.6994,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;4.6579,.7269,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;1.2246,3.0281,0;2.707,4.3707,0;1.2945,4.4406,0;-.4337,.2487,0;3.7665,3.648,0;.868,1.0079,0;4.7773,2.5336,0;.8677,-2.0037,0;1.8391,1.9024,0;2.8483,-1.7939,0;5.1467,.8323,0;

Duplicates ChEBI34879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34879.sdf

Formula	C₁₅H₈F₆N₂O₂
MW	362.24
InChIKey	YLFMCMWKHSDUCT-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.062
PSA	58.02
MR	75.9227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.00971
PM7_Total_Energy_ev	-5708.44309
PM7_Electronic_Energy_ev	-34486.03237
PM7_Dipole_Debye	1.85929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	313.16
PM7_COSMO_Volue_cubic_ang	348.75
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-5.4915
PM7_Electronigativity_ev	5.4915
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.706104491827455
OPENEYE_Name	3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{H}-benzimidazol-2-one
SMILES	c1cc2c(cc1C(F)(F)F)[nH]c(=O)n2c3cc(ccc3O)C(F)(F)F
Canonical_SMILES	Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)/f/h22H
InChI_3D	1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,20,21,22,23,24,25,16,17,19,18/E:(16,17,18)(19,20,21)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s6;s4d11;;s7;s8;s10s13;s9s11s13;d13;s12;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s16;s19;/rC:;3.614,3.1718,0;.868,.5079,0;4.2888,2.4267,0;.868,-1.5037,0;2.3281,2.0071,0;0,-1.0058,0;2.6371,2.9582,0;1.736,0,0;1.736,-1.0071,0;3.0029,1.262,0;3.9866,1.4681,0;3.2858,-.5036,0;-.8653,-1.507,0;1.9658,3.6994,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;4.6579,.7269,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;1.2246,3.0281,0;2.707,4.3707,0;1.2945,4.4406,0;-.4337,.2487,0;3.7665,3.648,0;.868,1.0079,0;4.7773,2.5336,0;.8677,-2.0037,0;1.8391,1.9024,0;2.8483,-1.7939,0;5.1467,.8323,0;
Duplicates	ChEBI34879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34879.sdf