CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185823_p7 (100412)

Formula C₁₄H₂₀F₃N₂O₂

MW 305.32

InChIKey GCSLDHTZSDNYEC-FXMVLLCGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 1.8306

PSA 69.46

MR 75.1489

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.63762

PM7_Total_Energy_ev -4341.8014

PM7_Electronic_Energy_ev -26855.2337

PM7_Dipole_Debye 30.56407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.275

PM7_LUMO_Energy_ev -4.375

PM7_COSMO_Area_square_ang 337.82

PM7_COSMO_Volue_cubic_ang 361.74

PM7_Electron_Affinity_ev 4.375

PM7_Ionization_Energy_ev 12.275

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -8.325

PM7_Electronigativity_ev 8.325

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 8.772863924050633

OPENEYE_Name 2-[(~{E})-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylammonium

SMILES c1cc(ccc1C(=NOCC[NH3+])CCCCO)C(F)(F)F

Canonical_SMILES OCCCC/C(=NOCC[NH3+])/c1ccc(cc1)C(F)(F)F

InChI 1/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/p+1/fC14H20F3N2O2/h18H/q+1

InChI_3D 1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/p+1/b19-13+

AuxInfo 1/1/N:9,10,8,1,2,3,4,11,12,13,5,6,7,14,19,20,21,16,15,17,18/E:(4,5)(6,7)(15,16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;;s10;s11;s6;w7;s11;s12;s13s15;s14;s14;s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;-2.5981,-3.5,0;3.4641,-3,0;-1.7321,-3,0;0,3.0104,0;-.866,-1.5,0;-3.4641,-4,0;4.3301,-3.5,0;-.866,-2.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.9821,-1.567,0;1.4821,-2.433,0;2.8481,-2.067,0;2.3481,-2.933,0;-2.3481,-3.933,0;-2.8481,-3.067,0;3.7141,-2.567,0;3.2141,-3.433,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-3.2141,-4.433,0;-3.7141,-3.567,0;4.7631,-3.25,0;-3.8971,-4.25,0;

Duplicates ChEBI185823_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p7.sdf

Formula	C₁₄H₂₀F₃N₂O₂
MW	305.32
InChIKey	GCSLDHTZSDNYEC-FXMVLLCGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	1.8306
PSA	69.46
MR	75.1489
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.63762
PM7_Total_Energy_ev	-4341.8014
PM7_Electronic_Energy_ev	-26855.2337
PM7_Dipole_Debye	30.56407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.275
PM7_LUMO_Energy_ev	-4.375
PM7_COSMO_Area_square_ang	337.82
PM7_COSMO_Volue_cubic_ang	361.74
PM7_Electron_Affinity_ev	4.375
PM7_Ionization_Energy_ev	12.275
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-8.325
PM7_Electronigativity_ev	8.325
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	8.772863924050633
OPENEYE_Name	2-[(~{E})-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylammonium
SMILES	c1cc(ccc1C(=NOCC[NH3+])CCCCO)C(F)(F)F
Canonical_SMILES	OCCCC/C(=NOCC[NH3+])/c1ccc(cc1)C(F)(F)F
InChI	1/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/p+1/fC14H20F3N2O2/h18H/q+1
InChI_3D	1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/p+1/b19-13+
AuxInfo	1/1/N:9,10,8,1,2,3,4,11,12,13,5,6,7,14,19,20,21,16,15,17,18/E:(4,5)(6,7)(15,16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;;s10;s11;s6;w7;s11;s12;s13s15;s14;s14;s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;-2.5981,-3.5,0;3.4641,-3,0;-1.7321,-3,0;0,3.0104,0;-.866,-1.5,0;-3.4641,-4,0;4.3301,-3.5,0;-.866,-2.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.9821,-1.567,0;1.4821,-2.433,0;2.8481,-2.067,0;2.3481,-2.933,0;-2.3481,-3.933,0;-2.8481,-3.067,0;3.7141,-2.567,0;3.2141,-3.433,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-3.2141,-4.433,0;-3.7141,-3.567,0;4.7631,-3.25,0;-3.8971,-4.25,0;
Duplicates	ChEBI185823_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p7.sdf