CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00574_s0_p7 (624)

Formula C₁₂H₁₇F₃N

MW 232.27

InChIKey DBGIVFWFUFKIQN-FNHANTSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 2.2197

PSA 16.61

MR 59.6974

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.69179

PM7_Total_Energy_ev -3281.03847

PM7_Electronic_Energy_ev -18470.69156

PM7_Dipole_Debye 19.72827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.055

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 264.35

PM7_COSMO_Volue_cubic_ang 289.21

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 13.055

PM7_Energy_Gap_ev 9.14

PM7_Global_Hardness_ev 4.57

PM7_Global_Softness_ev 0.2188183807439825

PM7_Chemical_Potential_ev -8.485

PM7_Electronigativity_ev 8.485

PM7_Back_Donation_Energy_ev -1.1425

PM7_Electrophilicity_ev 7.876939277899344

OPENEYE_Name ethyl-[(1~{S})-1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]ammonium

SMILES c1cc(cc(c1)C(F)(F)F)CC(C)[NH2+]CC

Canonical_SMILES CC[NH2+][C@H](Cc1cccc(c1)C(F)(F)F)C

InChI 1/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1/fC12H17F3N/h16H/q+1

InChI_3D 1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,10,1,2,3,9,4,11,5,6,12,14,15,16,13/E:(13,14,15)/F:m/E:m/rA:33cCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s8s9;s6;s10s11;s12;s12;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.0943,-3.1009,0;3.4634,-1.0063,0;1.7328,-.0038,0;1.5956,-2.2356,0;2.5981,-.505,0;0,3.0104,0;2.0968,-1.3703,0;-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;.6617,-2.8503,0;1.527,-3.3515,0;.8437,-3.5336,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;1.1629,-1.985,0;2.0282,-2.4862,0;2.8487,-.0724,0;1.6642,-1.1197,0;2.5295,-1.6209,0;

Duplicates DB00574_s0_p7;DB01191_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p7.sdf

Formula	C₁₂H₁₇F₃N
MW	232.27
InChIKey	DBGIVFWFUFKIQN-FNHANTSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	2.2197
PSA	16.61
MR	59.6974
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.69179
PM7_Total_Energy_ev	-3281.03847
PM7_Electronic_Energy_ev	-18470.69156
PM7_Dipole_Debye	19.72827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.055
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	264.35
PM7_COSMO_Volue_cubic_ang	289.21
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	13.055
PM7_Energy_Gap_ev	9.14
PM7_Global_Hardness_ev	4.57
PM7_Global_Softness_ev	0.2188183807439825
PM7_Chemical_Potential_ev	-8.485
PM7_Electronigativity_ev	8.485
PM7_Back_Donation_Energy_ev	-1.1425
PM7_Electrophilicity_ev	7.876939277899344
OPENEYE_Name	ethyl-[(1~{S})-1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)C(F)(F)F)CC(C)[NH2+]CC
Canonical_SMILES	CC[NH2+][C@H](Cc1cccc(c1)C(F)(F)F)C
InChI	1/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1/fC12H17F3N/h16H/q+1
InChI_3D	1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,10,1,2,3,9,4,11,5,6,12,14,15,16,13/E:(13,14,15)/F:m/E:m/rA:33cCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s8s9;s6;s10s11;s12;s12;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.0943,-3.1009,0;3.4634,-1.0063,0;1.7328,-.0038,0;1.5956,-2.2356,0;2.5981,-.505,0;0,3.0104,0;2.0968,-1.3703,0;-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;.6617,-2.8503,0;1.527,-3.3515,0;.8437,-3.5336,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;1.1629,-1.985,0;2.0282,-2.4862,0;2.8487,-.0724,0;1.6642,-1.1197,0;2.5295,-1.6209,0;
Duplicates	DB00574_s0_p7;DB01191_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p7.sdf