CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189135_t0 (103383)

Formula C₁₇H₁₄F₂N₂

MW 284.31

InChIKey WRTHMRUHGLIQNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.9221

PSA 24.39

MR 82.6737

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.32595

PM7_Total_Energy_ev -3578.91918

PM7_Electronic_Energy_ev -20341.76496

PM7_Dipole_Debye 3.81403

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 331.82

PM7_COSMO_Volue_cubic_ang 342.25

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 2.964129856306546

OPENEYE_Name 4-fluoro-~{N}-[(1~{E},3~{E},5~{E})-5-(4-fluorophenyl)iminopenta-1,3-dienyl]aniline

SMILES c1cc(ccc1N=CC=CC=CNc2ccc(cc2)F)F

Canonical_SMILES Fc1ccc(cc1)N/C=C/C=C/C=N/c1ccc(cc1)F

InChI 1/C17H14F2N2/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17/h1-13,20H

InChI_3D 1S/C17H14F2N2/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17/h1-13,20H/b3-1+,12-2+,21-13+

AuxInfo 1/0/N:13,15,14,7,8,5,6,3,4,1,2,16,17,12,11,10,9,21,20,19,18/E:(4,5)(6,7)(8,9)(10,11)/rA:35nCCCCCCCCCCCCCCCCCNNFFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s13;w15;s14;s9w17;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4612,-7,0;-4.3287,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3317,-7.5026,0;-5.1992,-6.0001,0;;-3.4641,-6,0;0,2.0104,0;-5.2052,-7.0052,0;-1.7321,-3,0;-.866,-2.5,0;-1.7321,-4,0;-2.5981,-4.5,0;-.866,-1.5,0;0,-1,0;-2.5981,-5.5,0;0,3.0104,0;-6.0712,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,-7.2494,0;-4.328,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3303,-8.0026,0;-5.6315,-5.7488,0;-2.1651,-2.75,0;-.433,-2.75,0;-1.299,-4.25,0;-3.0311,-4.25,0;-1.299,-1.25,0;-2.1651,-5.75,0;

Duplicates ChEBI189135_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t0.sdf

Formula	C₁₇H₁₄F₂N₂
MW	284.31
InChIKey	WRTHMRUHGLIQNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.9221
PSA	24.39
MR	82.6737
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.32595
PM7_Total_Energy_ev	-3578.91918
PM7_Electronic_Energy_ev	-20341.76496
PM7_Dipole_Debye	3.81403
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	331.82
PM7_COSMO_Volue_cubic_ang	342.25
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	2.964129856306546
OPENEYE_Name	4-fluoro-~{N}-[(1~{E},3~{E},5~{E})-5-(4-fluorophenyl)iminopenta-1,3-dienyl]aniline
SMILES	c1cc(ccc1N=CC=CC=CNc2ccc(cc2)F)F
Canonical_SMILES	Fc1ccc(cc1)N/C=C/C=C/C=N/c1ccc(cc1)F
InChI	1/C17H14F2N2/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17/h1-13,20H
InChI_3D	1S/C17H14F2N2/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17/h1-13,20H/b3-1+,12-2+,21-13+
AuxInfo	1/0/N:13,15,14,7,8,5,6,3,4,1,2,16,17,12,11,10,9,21,20,19,18/E:(4,5)(6,7)(8,9)(10,11)/rA:35nCCCCCCCCCCCCCCCCCNNFFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s13;w15;s14;s9w17;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4612,-7,0;-4.3287,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3317,-7.5026,0;-5.1992,-6.0001,0;;-3.4641,-6,0;0,2.0104,0;-5.2052,-7.0052,0;-1.7321,-3,0;-.866,-2.5,0;-1.7321,-4,0;-2.5981,-4.5,0;-.866,-1.5,0;0,-1,0;-2.5981,-5.5,0;0,3.0104,0;-6.0712,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,-7.2494,0;-4.328,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3303,-8.0026,0;-5.6315,-5.7488,0;-2.1651,-2.75,0;-.433,-2.75,0;-1.299,-4.25,0;-3.0311,-4.25,0;-1.299,-1.25,0;-2.1651,-5.75,0;
Duplicates	ChEBI189135_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t0.sdf