CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191010_p0 (2533278)

Formula C₁₉H₂₂F₃NO₃

MW 369.39

InChIKey FBHVTQIAHOTPAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.4544

PSA 39.72

MR 92.7887

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.27318

PM7_Total_Energy_ev -5099.13058

PM7_Electronic_Energy_ev -35631.60046

PM7_Dipole_Debye 4.3115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 394.1

PM7_COSMO_Volue_cubic_ang 433.17

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.732596641472632

OPENEYE_Name 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-~{N}-[(2-methoxyphenyl)methyl]ethanamine

SMILES c1ccc(c(c1)CNCCc2cc(c(cc2OC)C(F)(F)F)OC)OC

Canonical_SMILES COc1cc(c(cc1CCNCc1ccccc1OC)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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.4848,6.7489,0;1.7483,7.7514,0;.8675,1.5027,0;2.6136,6.2476,0;2.6196,8.2527,0;0,2.0104,0;1.7497,6.7514,0;3.4923,7.754,0;-.866,3.5104,0;.8814,5.2527,0;5.2243,7.7514,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6181,9.2527,0;2.6025,2.4976,0;0,3.0104,0;.8829,6.2527,0;4.3591,8.2527,0;1.6181,9.2513,0;3.6181,9.2542,0;2.6167,10.2527,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9167,6.4969,0;1.3153,8.0014,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3814,5.2519,0;.3814,5.2534,0;.8807,4.7527,0;4.9737,7.3187,0;5.475,8.184,0;5.657,7.5007,0;2.1084,4.4991,0;3.1084,4.4961,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1054,3.4991,0;3.1054,3.4961,0;3.0348,2.2463,0;

Duplicates CHEMBL5191010_p0;CHEMBL5222179_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p0.sdf

Formula	C₁₉H₂₂F₃NO₃
MW	369.39
InChIKey	FBHVTQIAHOTPAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.4544
PSA	39.72
MR	92.7887
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.27318
PM7_Total_Energy_ev	-5099.13058
PM7_Electronic_Energy_ev	-35631.60046
PM7_Dipole_Debye	4.3115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	394.1
PM7_COSMO_Volue_cubic_ang	433.17
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.732596641472632
OPENEYE_Name	2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-~{N}-[(2-methoxyphenyl)methyl]ethanamine
SMILES	c1ccc(c(c1)CNCCc2cc(c(cc2OC)C(F)(F)F)OC)OC
Canonical_SMILES	COc1cc(c(cc1CCNCc1ccccc1OC)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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.4848,6.7489,0;1.7483,7.7514,0;.8675,1.5027,0;2.6136,6.2476,0;2.6196,8.2527,0;0,2.0104,0;1.7497,6.7514,0;3.4923,7.754,0;-.866,3.5104,0;.8814,5.2527,0;5.2243,7.7514,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6181,9.2527,0;2.6025,2.4976,0;0,3.0104,0;.8829,6.2527,0;4.3591,8.2527,0;1.6181,9.2513,0;3.6181,9.2542,0;2.6167,10.2527,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9167,6.4969,0;1.3153,8.0014,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3814,5.2519,0;.3814,5.2534,0;.8807,4.7527,0;4.9737,7.3187,0;5.475,8.184,0;5.657,7.5007,0;2.1084,4.4991,0;3.1084,4.4961,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1054,3.4991,0;3.1054,3.4961,0;3.0348,2.2463,0;
Duplicates	CHEMBL5191010_p0;CHEMBL5222179_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191010_p0.sdf