CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189135_t1 (103384)

Formula C₁₇H₁₄F₂N₂

MW 284.31

InChIKey XAIFDOAWTHZXOV-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 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.0159

PSA 24.72

MR 83.051

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.9005

PM7_Total_Energy_ev -3578.71427

PM7_Electronic_Energy_ev -20746.8266

PM7_Dipole_Debye 1.40569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 331.3

PM7_COSMO_Volue_cubic_ang 344.17

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.9790361868370026

OPENEYE_Name (~{E},~{E})-~{N},~{N}'-bis(4-fluorophenyl)pent-2-ene-1,5-diimine

SMILES c1cc(ccc1N=CCC=CC=Nc2ccc(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/h1-2,4-13H,3H2

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/h1-2,4-13H,3H2/b2-1+,20-12+,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;;s13;w13;s15;s14;s9w17;s10w16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;3.4656,-6.9975,0;1.7306,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4656,-8.0027,0;1.7306,-8.0027,0;;2.5981,-6.5,0;0,2.0104,0;2.5981,-8.5104,0;.866,-3.5,0;.866,-2.5,0;1.7321,-4,0;1.7321,-5,0;.866,-1.5,0;0,-1,0;2.5981,-5.5,0;0,3.0104,0;2.5981,-9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.8982,-6.7469,0;1.2979,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8993,-8.2514,0;1.2968,-8.2514,0;.433,-3.75,0;.366,-2.5,0;1.366,-2.5,0;2.1651,-3.75,0;1.299,-5.25,0;1.299,-1.25,0;

Duplicates ChEBI189135_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t1.sdf

Formula	C₁₇H₁₄F₂N₂
MW	284.31
InChIKey	XAIFDOAWTHZXOV-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	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.0159
PSA	24.72
MR	83.051
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.9005
PM7_Total_Energy_ev	-3578.71427
PM7_Electronic_Energy_ev	-20746.8266
PM7_Dipole_Debye	1.40569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	331.3
PM7_COSMO_Volue_cubic_ang	344.17
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.9790361868370026
OPENEYE_Name	(~{E},~{E})-~{N},~{N}'-bis(4-fluorophenyl)pent-2-ene-1,5-diimine
SMILES	c1cc(ccc1N=CCC=CC=Nc2ccc(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/h1-2,4-13H,3H2
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/h1-2,4-13H,3H2/b2-1+,20-12+,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;;s13;w13;s15;s14;s9w17;s10w16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;3.4656,-6.9975,0;1.7306,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4656,-8.0027,0;1.7306,-8.0027,0;;2.5981,-6.5,0;0,2.0104,0;2.5981,-8.5104,0;.866,-3.5,0;.866,-2.5,0;1.7321,-4,0;1.7321,-5,0;.866,-1.5,0;0,-1,0;2.5981,-5.5,0;0,3.0104,0;2.5981,-9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.8982,-6.7469,0;1.2979,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8993,-8.2514,0;1.2968,-8.2514,0;.433,-3.75,0;.366,-2.5,0;1.366,-2.5,0;2.1651,-3.75,0;1.299,-5.25,0;1.299,-1.25,0;
Duplicates	ChEBI189135_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189135_t1.sdf