CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185823_p0 (100411)

Formula C₁₄H₁₉F₃N₂O₂

MW 304.32

InChIKey GCSLDHTZSDNYEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.2477

PSA 67.84

MR 73.8912

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.28888

PM7_Total_Energy_ev -4335.18236

PM7_Electronic_Energy_ev -26538.68606

PM7_Dipole_Debye 5.06277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 336.56

PM7_COSMO_Volue_cubic_ang 358.97

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -5.4105

PM7_Electronigativity_ev 5.4105

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 3.3900996236247827

OPENEYE_Name (5~{E})-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentan-1-ol

SMILES c1cc(ccc1C(=NOCCN)CCCCO)C(F)(F)F

Canonical_SMILES NCCO/N=C(/c1ccc(cc1)C(F)(F)F)CCCCO

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

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/b19-13+

AuxInfo 1/0/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)/rA:40nCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/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;/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;-3.4641,-4.5,0;-3.8971,-3.75,0;4.7631,-3.25,0;

Duplicates ChEBI185823_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p0.sdf

Formula	C₁₄H₁₉F₃N₂O₂
MW	304.32
InChIKey	GCSLDHTZSDNYEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.2477
PSA	67.84
MR	73.8912
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.28888
PM7_Total_Energy_ev	-4335.18236
PM7_Electronic_Energy_ev	-26538.68606
PM7_Dipole_Debye	5.06277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	336.56
PM7_COSMO_Volue_cubic_ang	358.97
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-5.4105
PM7_Electronigativity_ev	5.4105
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	3.3900996236247827
OPENEYE_Name	(5~{E})-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentan-1-ol
SMILES	c1cc(ccc1C(=NOCCN)CCCCO)C(F)(F)F
Canonical_SMILES	NCCO/N=C(/c1ccc(cc1)C(F)(F)F)CCCCO
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
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/b19-13+
AuxInfo	1/0/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)/rA:40nCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/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;/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;-3.4641,-4.5,0;-3.8971,-3.75,0;4.7631,-3.25,0;
Duplicates	ChEBI185823_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185823_p0.sdf