CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03359 (3643)

Formula C₁₁H₁₅F₃NO₂

MW 250.24

InChIKey KGVDBJQLTHWAJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.583

PSA 40.46

MR 57.9986

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.43248

PM7_Total_Energy_ev -3720.94966

PM7_Electronic_Energy_ev -21902.6844

PM7_Dipole_Debye 15.50916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.08

PM7_LUMO_Energy_ev -4.508

PM7_COSMO_Area_square_ang 254.09

PM7_COSMO_Volue_cubic_ang 288.27

PM7_Electron_Affinity_ev 4.508

PM7_Ionization_Energy_ev 14.08

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -9.294

PM7_Electronigativity_ev 9.294

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 9.02407396573339

OPENEYE_Name trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)phenyl]ammonium

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

Canonical_SMILES FC(C(c1cccc(c1)[N+](C)(C)C)(O)O)(F)F

InChI 1/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1

InChI_3D 1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,15,16,17,12,13,14/E:(1,2,3)(12,13,14)(16,17)/CRV:15+1/rA:32nCCCCCCCCCCCN+OOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s10;s6s7s8s9;s10;s10;s11;s11;s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.3818,-.3797,0;3.2471,-.881,0;0,3.0104,0;2.883,.4856,0;1.8805,-1.245,0;3.7483,-.0157,0;2.7458,-1.7463,0;4.1124,-1.3822,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;2.6337,.919,0;1.3805,-1.2443,0;

Duplicates DB03359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03359.sdf

Formula	C₁₁H₁₅F₃NO₂
MW	250.24
InChIKey	KGVDBJQLTHWAJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.583
PSA	40.46
MR	57.9986
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.43248
PM7_Total_Energy_ev	-3720.94966
PM7_Electronic_Energy_ev	-21902.6844
PM7_Dipole_Debye	15.50916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.08
PM7_LUMO_Energy_ev	-4.508
PM7_COSMO_Area_square_ang	254.09
PM7_COSMO_Volue_cubic_ang	288.27
PM7_Electron_Affinity_ev	4.508
PM7_Ionization_Energy_ev	14.08
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-9.294
PM7_Electronigativity_ev	9.294
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	9.02407396573339
OPENEYE_Name	trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)phenyl]ammonium
SMILES	c1cc(cc(c1)[N+](C)(C)C)C(C(F)(F)F)(O)O
Canonical_SMILES	FC(C(c1cccc(c1)[N+](C)(C)C)(O)O)(F)F
InChI	1/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
InChI_3D	1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,15,16,17,12,13,14/E:(1,2,3)(12,13,14)(16,17)/CRV:15+1/rA:32nCCCCCCCCCCCN+OOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s10;s6s7s8s9;s10;s10;s11;s11;s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.3818,-.3797,0;3.2471,-.881,0;0,3.0104,0;2.883,.4856,0;1.8805,-1.245,0;3.7483,-.0157,0;2.7458,-1.7463,0;4.1124,-1.3822,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;2.6337,.919,0;1.3805,-1.2443,0;
Duplicates	DB03359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03359.sdf