CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12244_p7 (9997)

Formula C₁₂H₁₃F₃N

MW 228.24

InChIKey RNOBTWYQAWEZHH-LGUCIYKBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.4

logP 3.4225

PSA 16.61

MR 59.2484

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.64091

PM7_Total_Energy_ev -3226.36829

PM7_Electronic_Energy_ev -18349.79812

PM7_Dipole_Debye 16.00374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.585

PM7_LUMO_Energy_ev -4.168

PM7_COSMO_Area_square_ang 229.37

PM7_COSMO_Volue_cubic_ang 254.07

PM7_Electron_Affinity_ev 4.168

PM7_Ionization_Energy_ev 13.585

PM7_Energy_Gap_ev 9.417

PM7_Global_Hardness_ev 4.7085

PM7_Global_Softness_ev 0.2123818625889349

PM7_Chemical_Potential_ev -8.8765

PM7_Electronigativity_ev 8.8765

PM7_Back_Donation_Energy_ev -1.177125

PM7_Electrophilicity_ev 8.367022645216098

OPENEYE_Name (1~{S},8~{R})-4-(trifluoromethyl)-10-azoniatricyclo[6.3.1.0^{2,7}]dodeca-2(7),3,5-triene

SMILES c1cc(cc2c1C3CC2C[NH2+]C3)C(F)(F)F

Canonical_SMILES FC(c1ccc2c(c1)[C@H]1C[NH2+]C[C@@H]2C1)(F)F

InChI 1/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/p+1/fC12H13F3N/h16H/q+1

InChI_3D 1S/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:2,1,7,3,8,9,10,11,6,4,5,12,14,15,16,13/E:(13,14,15)/F:m/E:m/rA:29cCCCCCCCCCCCCN+FFFHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4s7s8;s5s7s9;s6;s8s9;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;/rC:.8766,.4911,0;;.856,-1.5201,0;1.7375,-.0178,0;1.7272,-1.0234,0;-.0104,-1.0055,0;3.2808,-.587,0;3.6884,.3466,0;3.6855,-1.4057,0;2.677,.3466,0;2.677,-1.401,0;-.882,-1.4956,0;4.1878,-.5298,0;-.3919,-2.3673,0;-1.3722,-.624,0;-1.7537,-1.9858,0;.8824,.9911,0;-.4301,.255,0;.8516,-2.0201,0;3.6653,-.2674,0;3.644,-.9306,0;3.6025,.8392,0;4.1589,.5158,0;4.1554,-1.5765,0;3.5976,-1.8979,0;2.585,.8381,0;2.5818,-1.8919,0;4.5717,-.2095,0;4.5708,-.8512,0;

Duplicates DB12244_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12244_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12244_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12244_p7.sdf

Formula	C₁₂H₁₃F₃N
MW	228.24
InChIKey	RNOBTWYQAWEZHH-LGUCIYKBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.4
logP	3.4225
PSA	16.61
MR	59.2484
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.64091
PM7_Total_Energy_ev	-3226.36829
PM7_Electronic_Energy_ev	-18349.79812
PM7_Dipole_Debye	16.00374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.585
PM7_LUMO_Energy_ev	-4.168
PM7_COSMO_Area_square_ang	229.37
PM7_COSMO_Volue_cubic_ang	254.07
PM7_Electron_Affinity_ev	4.168
PM7_Ionization_Energy_ev	13.585
PM7_Energy_Gap_ev	9.417
PM7_Global_Hardness_ev	4.7085
PM7_Global_Softness_ev	0.2123818625889349
PM7_Chemical_Potential_ev	-8.8765
PM7_Electronigativity_ev	8.8765
PM7_Back_Donation_Energy_ev	-1.177125
PM7_Electrophilicity_ev	8.367022645216098
OPENEYE_Name	(1~{S},8~{R})-4-(trifluoromethyl)-10-azoniatricyclo[6.3.1.0^{2,7}]dodeca-2(7),3,5-triene
SMILES	c1cc(cc2c1C3CC2C[NH2+]C3)C(F)(F)F
Canonical_SMILES	FC(c1ccc2c(c1)[C@H]1C[NH2+]C[C@@H]2C1)(F)F
InChI	1/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/p+1/fC12H13F3N/h16H/q+1
InChI_3D	1S/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:2,1,7,3,8,9,10,11,6,4,5,12,14,15,16,13/E:(13,14,15)/F:m/E:m/rA:29cCCCCCCCCCCCCN+FFFHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4s7s8;s5s7s9;s6;s8s9;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;/rC:.8766,.4911,0;;.856,-1.5201,0;1.7375,-.0178,0;1.7272,-1.0234,0;-.0104,-1.0055,0;3.2808,-.587,0;3.6884,.3466,0;3.6855,-1.4057,0;2.677,.3466,0;2.677,-1.401,0;-.882,-1.4956,0;4.1878,-.5298,0;-.3919,-2.3673,0;-1.3722,-.624,0;-1.7537,-1.9858,0;.8824,.9911,0;-.4301,.255,0;.8516,-2.0201,0;3.6653,-.2674,0;3.644,-.9306,0;3.6025,.8392,0;4.1589,.5158,0;4.1554,-1.5765,0;3.5976,-1.8979,0;2.585,.8381,0;2.5818,-1.8919,0;4.5717,-.2095,0;4.5708,-.8512,0;
Duplicates	DB12244_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12244_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12244_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12244_p7.sdf