CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191010_p7 (2533279)

Formula C₁₉H₂₃F₃NO₃

MW 370.4

InChIKey FBHVTQIAHOTPAM-YABQGYCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.0373

PSA 44.3

MR 94.0464

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.06724

PM7_Total_Energy_ev -5106.69206

PM7_Electronic_Energy_ev -36332.84089

PM7_Dipole_Debye 16.89827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.385

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 393.91

PM7_COSMO_Volue_cubic_ang 434.98

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 11.385

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -7.562

PM7_Electronigativity_ev 7.562

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 7.478922835469526

OPENEYE_Name 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethyl-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)C(F)(F)F)OC)OC

Canonical_SMILES COc1cc(c(cc1CC[NH2+]Cc1ccccc1OC)OC)C(F)(F)F

InChI 1/C19H22F3NO3/c1-24-16-7-5-4-6-14(16)12-23-9-8-13-10-18(26-3)15(19(20,21)22)11-17(13)25-2/h4-7,10-11,23H,8-9,12H2,1-3H3/p+1/fC19H23F3NO3/h23H/q+1

InChI_3D 1S/C19H22F3NO3/c1-24-16-7-5-4-6-14(16)12-23-9-8-13-10-18(26-3)15(19(20,21)22)11-17(13)25-2/h4-7,10-11,23H,8-9,12H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,4,16,18,5,6,17,8,7,9,10,11,12,19,24,25,26,20,21,22,23/E:(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;d6s8;s5d9;;;;s8;s7;s16;s9;s17s18;s10s13;s11s14;s12s15;s19;s19;s19;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.2094,4.9951,0;6.94,3.9823,0;.8675,1.5027,0;5.205,3.9899,0;6.9444,4.9875,0;0,2.0104,0;6.0703,3.4886,0;6.0791,5.499,0;-.866,3.5104,0;6.9297,1.9848,0;5.2197,7.0028,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;7.8141,5.4811,0;2.6025,2.4976,0;0,3.0104,0;6.0659,2.4886,0;6.0835,6.499,0;8.3077,4.6114,0;7.3205,6.3508,0;8.6837,5.9747,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7768,5.2457,0;7.3715,3.7297,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.1816,2.4167,0;6.6778,1.5529,0;7.3616,1.7329,0;4.9678,6.5709,0;5.4716,7.4347,0;4.7878,7.2547,0;4.0888,3.9262,0;4.5862,3.0587,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;2.8512,2.0638,0;

Duplicates CHEMBL5191010_p7;CHEMBL5222179_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p7.sdf

Formula	C₁₉H₂₃F₃NO₃
MW	370.4
InChIKey	FBHVTQIAHOTPAM-YABQGYCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.0373
PSA	44.3
MR	94.0464
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.06724
PM7_Total_Energy_ev	-5106.69206
PM7_Electronic_Energy_ev	-36332.84089
PM7_Dipole_Debye	16.89827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.385
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	393.91
PM7_COSMO_Volue_cubic_ang	434.98
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	11.385
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-7.562
PM7_Electronigativity_ev	7.562
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	7.478922835469526
OPENEYE_Name	2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)C(F)(F)F)OC)OC
Canonical_SMILES	COc1cc(c(cc1CC[NH2+]Cc1ccccc1OC)OC)C(F)(F)F
InChI	1/C19H22F3NO3/c1-24-16-7-5-4-6-14(16)12-23-9-8-13-10-18(26-3)15(19(20,21)22)11-17(13)25-2/h4-7,10-11,23H,8-9,12H2,1-3H3/p+1/fC19H23F3NO3/h23H/q+1
InChI_3D	1S/C19H22F3NO3/c1-24-16-7-5-4-6-14(16)12-23-9-8-13-10-18(26-3)15(19(20,21)22)11-17(13)25-2/h4-7,10-11,23H,8-9,12H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,4,16,18,5,6,17,8,7,9,10,11,12,19,24,25,26,20,21,22,23/E:(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;d6s8;s5d9;;;;s8;s7;s16;s9;s17s18;s10s13;s11s14;s12s15;s19;s19;s19;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.2094,4.9951,0;6.94,3.9823,0;.8675,1.5027,0;5.205,3.9899,0;6.9444,4.9875,0;0,2.0104,0;6.0703,3.4886,0;6.0791,5.499,0;-.866,3.5104,0;6.9297,1.9848,0;5.2197,7.0028,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;7.8141,5.4811,0;2.6025,2.4976,0;0,3.0104,0;6.0659,2.4886,0;6.0835,6.499,0;8.3077,4.6114,0;7.3205,6.3508,0;8.6837,5.9747,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7768,5.2457,0;7.3715,3.7297,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.1816,2.4167,0;6.6778,1.5529,0;7.3616,1.7329,0;4.9678,6.5709,0;5.4716,7.4347,0;4.7878,7.2547,0;4.0888,3.9262,0;4.5862,3.0587,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;2.8512,2.0638,0;
Duplicates	CHEMBL5191010_p7;CHEMBL5222179_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p7.sdf