CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182177_m1 (97406)

Formula C₂₃H₁₄F₃O

MW 363.36

InChIKey YUDILXIVPMIFBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 5.9606

PSA 17.07

MR 99.4845

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.53812

PM7_Total_Energy_ev -4697.24968

PM7_Electronic_Energy_ev -31731.56753

PM7_Dipole_Debye 1.96841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.942

PM7_LUMO_Energy_ev -5.716

PM7_COSMO_Area_square_ang 372.58

PM7_COSMO_Volue_cubic_ang 412.65

PM7_Electron_Affinity_ev 5.716

PM7_Ionization_Energy_ev 12.942

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -9.329

PM7_Electronigativity_ev 9.329

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 12.044041101577637

OPENEYE_Name 2,4,6-tris(4-fluorophenyl)pyrylium

SMILES c1cc(ccc1c2cc([o+]c(c2)c3ccc(cc3)F)c4ccc(cc4)F)F

Canonical_SMILES Fc1ccc(cc1)C1=CC(=[O]C(=C1)c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C23H14F3O/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(25)10-4-16)27-23(14-18)17-5-11-21(26)12-6-17/h1-14H/q+1

InChI_3D 1S/C23H14F3O/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(25)10-4-16)27-23(14-18)17-5-11-21(26)12-6-17/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,20,19,13,14,15,21,16,17,18,22,23,25,26,27,24/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(20,21)(22,23)(25,26)/CRV:27+1/rA:41nCCCCCCCCCCCCCCCCCCCCCCCO+FFFHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13d19s20;s14d20;s15s19;s22d23;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;1.735,3.0002,0;2.5981,1.4951,0;-2.5981,1.4951,0;-1.735,3.0002,0;.8675,-2.5027,0;-.8675,-2.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;-3.4701,1.9951,0;-2.6071,3.5002,0;0,-1,0;1.735,2.0001,0;-1.735,2.0001,0;0,-3.0104,0;3.479,3.0002,0;-3.479,3.0002,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;4.3465,3.4976,0;-4.3465,3.4976,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3024,3.2508,0;2.5959,.9951,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3001,.2469,0;

Duplicates ChEBI182177_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182177_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182177_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182177_m1.sdf

Formula	C₂₃H₁₄F₃O
MW	363.36
InChIKey	YUDILXIVPMIFBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	5.9606
PSA	17.07
MR	99.4845
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.53812
PM7_Total_Energy_ev	-4697.24968
PM7_Electronic_Energy_ev	-31731.56753
PM7_Dipole_Debye	1.96841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.942
PM7_LUMO_Energy_ev	-5.716
PM7_COSMO_Area_square_ang	372.58
PM7_COSMO_Volue_cubic_ang	412.65
PM7_Electron_Affinity_ev	5.716
PM7_Ionization_Energy_ev	12.942
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-9.329
PM7_Electronigativity_ev	9.329
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	12.044041101577637
OPENEYE_Name	2,4,6-tris(4-fluorophenyl)pyrylium
SMILES	c1cc(ccc1c2cc([o+]c(c2)c3ccc(cc3)F)c4ccc(cc4)F)F
Canonical_SMILES	Fc1ccc(cc1)C1=CC(=[O]C(=C1)c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C23H14F3O/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(25)10-4-16)27-23(14-18)17-5-11-21(26)12-6-17/h1-14H/q+1
InChI_3D	1S/C23H14F3O/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(25)10-4-16)27-23(14-18)17-5-11-21(26)12-6-17/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,20,19,13,14,15,21,16,17,18,22,23,25,26,27,24/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(20,21)(22,23)(25,26)/CRV:27+1/rA:41nCCCCCCCCCCCCCCCCCCCCCCCO+FFFHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13d19s20;s14d20;s15s19;s22d23;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;1.735,3.0002,0;2.5981,1.4951,0;-2.5981,1.4951,0;-1.735,3.0002,0;.8675,-2.5027,0;-.8675,-2.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;-3.4701,1.9951,0;-2.6071,3.5002,0;0,-1,0;1.735,2.0001,0;-1.735,2.0001,0;0,-3.0104,0;3.479,3.0002,0;-3.479,3.0002,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;4.3465,3.4976,0;-4.3465,3.4976,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3024,3.2508,0;2.5959,.9951,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3001,.2469,0;
Duplicates	ChEBI182177_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182177_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182177_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182177_m1.sdf