CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00472_s0_p7 (490)

Formula C₁₇H₁₉F₃NO

MW 310.34

InChIKey RTHCYVBBDHJXIQ-UVGAMXOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 3.4088

PSA 25.84

MR 80.9034

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.08516

PM7_Total_Energy_ev -4216.31204

PM7_Electronic_Energy_ev -27857.53663

PM7_Dipole_Debye 22.63958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.417

PM7_LUMO_Energy_ev -4.137

PM7_COSMO_Area_square_ang 329.11

PM7_COSMO_Volue_cubic_ang 374.67

PM7_Electron_Affinity_ev 4.137

PM7_Ionization_Energy_ev 12.417

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -8.277

PM7_Electronigativity_ev 8.277

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 8.274001086956522

OPENEYE_Name methyl-[(3~{S})-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]ammonium

SMILES c1ccc(cc1)C(CC[NH2+]C)Oc2ccc(cc2)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)O[C@H](c1ccccc1)CC[NH2+]C)(F)F

InChI 1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/fC17H19F3NO/h21H/q+1

InChI_3D 1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,17,20,21,22,18,19/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s10s14;s11;s13s15;s12s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;-4,3.0104,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;3.4731,6.0156,0;-3,3.0104,0;0,4.0104,0;2.9731,6.8816,0;3.9731,5.1496,0;4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;

Duplicates DB00472_s0_p7;DB08472_p7;DB08544_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p7.sdf

Formula	C₁₇H₁₉F₃NO
MW	310.34
InChIKey	RTHCYVBBDHJXIQ-UVGAMXOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	3.4088
PSA	25.84
MR	80.9034
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.08516
PM7_Total_Energy_ev	-4216.31204
PM7_Electronic_Energy_ev	-27857.53663
PM7_Dipole_Debye	22.63958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.417
PM7_LUMO_Energy_ev	-4.137
PM7_COSMO_Area_square_ang	329.11
PM7_COSMO_Volue_cubic_ang	374.67
PM7_Electron_Affinity_ev	4.137
PM7_Ionization_Energy_ev	12.417
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-8.277
PM7_Electronigativity_ev	8.277
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	8.274001086956522
OPENEYE_Name	methyl-[(3~{S})-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]ammonium
SMILES	c1ccc(cc1)C(CC[NH2+]C)Oc2ccc(cc2)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)O[C@H](c1ccccc1)CC[NH2+]C)(F)F
InChI	1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/fC17H19F3NO/h21H/q+1
InChI_3D	1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,17,20,21,22,18,19/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s10s14;s11;s13s15;s12s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;-4,3.0104,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;3.4731,6.0156,0;-3,3.0104,0;0,4.0104,0;2.9731,6.8816,0;3.9731,5.1496,0;4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;
Duplicates	DB00472_s0_p7;DB08472_p7;DB08544_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p7.sdf