CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00176_p7 (96)

Formula C₁₅H₂₂F₃N₂O₂

MW 319.35

InChIKey CJOFXWAVKWHTFT-WRIRUNOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 2.4847

PSA 58.46

MR 79.8791

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.75739

PM7_Total_Energy_ev -4491.37637

PM7_Electronic_Energy_ev -28665.35582

PM7_Dipole_Debye 30.4968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.775

PM7_LUMO_Energy_ev -4.349

PM7_COSMO_Area_square_ang 359.2

PM7_COSMO_Volue_cubic_ang 385.07

PM7_Electron_Affinity_ev 4.349

PM7_Ionization_Energy_ev 11.775

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -8.062

PM7_Electronigativity_ev 8.062

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 8.752470239698358

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

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

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

InChI 1/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/fC15H22F3N2O2/h19H/q+1

InChI_3D 1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+

AuxInfo 1/1/N:8,10,11,9,1,2,3,4,12,13,14,5,6,7,15,20,21,22,17,16,18,19/E:(5,6)(7,8)(16,17,18)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;;s11;s12;s6;w7;s12;s8s13;s14s16;s15;s15;s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;5.1962,-4,0;.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;5.4462,-3.567,0;4.9462,-4.433,0;5.6292,-4.25,0;.616,-1.933,0;1.116,-1.067,0;1.4821,-2.433,0;1.9821,-1.567,0;2.3481,-2.933,0;2.8481,-2.067,0;-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;-3.8971,-4.25,0;

Duplicates DB00176_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00176_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00176_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00176_p7.sdf

Formula	C₁₅H₂₂F₃N₂O₂
MW	319.35
InChIKey	CJOFXWAVKWHTFT-WRIRUNOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	2.4847
PSA	58.46
MR	79.8791
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.75739
PM7_Total_Energy_ev	-4491.37637
PM7_Electronic_Energy_ev	-28665.35582
PM7_Dipole_Debye	30.4968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.775
PM7_LUMO_Energy_ev	-4.349
PM7_COSMO_Area_square_ang	359.2
PM7_COSMO_Volue_cubic_ang	385.07
PM7_Electron_Affinity_ev	4.349
PM7_Ionization_Energy_ev	11.775
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-8.062
PM7_Electronigativity_ev	8.062
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	8.752470239698358
OPENEYE_Name	2-[(~{E})-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylammonium
SMILES	c1cc(ccc1C(=NOCC[NH3+])CCCCOC)C(F)(F)F
Canonical_SMILES	COCCCC/C(=NOCC[NH3+])/c1ccc(cc1)C(F)(F)F
InChI	1/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/fC15H22F3N2O2/h19H/q+1
InChI_3D	1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+
AuxInfo	1/1/N:8,10,11,9,1,2,3,4,12,13,14,5,6,7,15,20,21,22,17,16,18,19/E:(5,6)(7,8)(16,17,18)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;;s11;s12;s6;w7;s12;s8s13;s14s16;s15;s15;s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;5.1962,-4,0;.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;5.4462,-3.567,0;4.9462,-4.433,0;5.6292,-4.25,0;.616,-1.933,0;1.116,-1.067,0;1.4821,-2.433,0;1.9821,-1.567,0;2.3481,-2.933,0;2.8481,-2.067,0;-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;-3.8971,-4.25,0;
Duplicates	DB00176_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00176_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00176_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00176_p7.sdf