CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08129_p7 (7683)

Formula C₉H₁₁F₃NO

MW 206.19

InChIKey RRBRWAPWPGAJMA-RNTIJEBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 0.9807

PSA 47.87

MR 46.3439

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.78861

PM7_Total_Energy_ev -3126.28348

PM7_Electronic_Energy_ev -15550.42046

PM7_Dipole_Debye 18.91672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.542

PM7_LUMO_Energy_ev -4.135

PM7_COSMO_Area_square_ang 220.63

PM7_COSMO_Volue_cubic_ang 229.05

PM7_Electron_Affinity_ev 4.135

PM7_Ionization_Energy_ev 13.542

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -8.8385

PM7_Electronigativity_ev 8.8385

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 8.304356569575848

OPENEYE_Name [(2~{R})-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]ammonium

SMILES c1cc(cc(c1)C(F)(F)F)C(C[NH3+])O

Canonical_SMILES [NH3+]C[C@@H](c1cccc(c1)C(F)(F)F)O

InChI 1/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/p+1/fC9H11F3NO/h13H/q+1

InChI_3D 1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,12,13,14,10,11/E:(10,11,12)/F:m/E:m/rA:25cCCCCCCCCCN+OFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s6;s7;s8;s9;s9;s9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;3.4634,-1.0063,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.2128,-1.4389,0;3.714,-.5736,0;1.4809,-1.3024,0;3.896,-1.2569,0;

Duplicates DB08129_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p7.sdf

Formula	C₉H₁₁F₃NO
MW	206.19
InChIKey	RRBRWAPWPGAJMA-RNTIJEBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	0.9807
PSA	47.87
MR	46.3439
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.78861
PM7_Total_Energy_ev	-3126.28348
PM7_Electronic_Energy_ev	-15550.42046
PM7_Dipole_Debye	18.91672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.542
PM7_LUMO_Energy_ev	-4.135
PM7_COSMO_Area_square_ang	220.63
PM7_COSMO_Volue_cubic_ang	229.05
PM7_Electron_Affinity_ev	4.135
PM7_Ionization_Energy_ev	13.542
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-8.8385
PM7_Electronigativity_ev	8.8385
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	8.304356569575848
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)C(F)(F)F)C(C[NH3+])O
Canonical_SMILES	[NH3+]C[C@@H](c1cccc(c1)C(F)(F)F)O
InChI	1/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/p+1/fC9H11F3NO/h13H/q+1
InChI_3D	1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,12,13,14,10,11/E:(10,11,12)/F:m/E:m/rA:25cCCCCCCCCCN+OFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s6;s7;s8;s9;s9;s9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;3.4634,-1.0063,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.2128,-1.4389,0;3.714,-.5736,0;1.4809,-1.3024,0;3.896,-1.2569,0;
Duplicates	DB08129_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p7.sdf