CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195014 (2537680)

Formula C₁₉H₂₀F₃NO₃

MW 367.37

InChIKey YIWDHKULLABXSP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.799

PSA 58.56

MR 93.0627

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.65937

PM7_Total_Energy_ev -5072.73414

PM7_Electronic_Energy_ev -35802.42111

PM7_Dipole_Debye 1.8906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 369.02

PM7_COSMO_Volue_cubic_ang 423.59

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.2313938199389622

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-[4-hydroxy-2-(trifluoromethyl)phenyl]acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2C(F)(F)F)O

Canonical_SMILES O=C(Nc1ccc(cc1C(F)(F)F)O)COc1ccccc1C(C)(C)C

InChI 1/C19H20F3NO3/c1-18(2,3)13-6-4-5-7-16(13)26-11-17(25)23-15-9-8-12(24)10-14(15)19(20,21)22/h4-10,24H,11H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C19H20F3NO3/c1-18(2,3)13-6-4-5-7-16(13)26-11-17(25)23-15-9-8-12(24)10-14(15)19(20,21)22/h4-10,24H,11H2,1-3H3,(H,23,25)

AuxInfo 1/1/N:14,15,16,1,2,3,5,6,4,7,17,11,8,9,10,12,13,18,19,24,25,26,20,22,21,23/E:(1,2,3)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;;;s13;s8s14s15s16;s9;s10s13;d13;s11;s12s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4612,5.7604,0;-.8675,1.5027,0;-4.3317,6.263,0;-5.1992,4.7605,0;.8675,1.5027,0;-4.3287,4.2579,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-4.3262,2.5079,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-5.3262,2.5064,0;-3.3262,2.5093,0;-4.3247,1.5079,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-4.3303,6.763,0;-5.6315,4.5092,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.0712,6.7656,0;

Duplicates CHEMBL5195014

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195014.sdf

Formula	C₁₉H₂₀F₃NO₃
MW	367.37
InChIKey	YIWDHKULLABXSP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.799
PSA	58.56
MR	93.0627
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.65937
PM7_Total_Energy_ev	-5072.73414
PM7_Electronic_Energy_ev	-35802.42111
PM7_Dipole_Debye	1.8906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	369.02
PM7_COSMO_Volue_cubic_ang	423.59
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.2313938199389622
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-[4-hydroxy-2-(trifluoromethyl)phenyl]acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2C(F)(F)F)O
Canonical_SMILES	O=C(Nc1ccc(cc1C(F)(F)F)O)COc1ccccc1C(C)(C)C
InChI	1/C19H20F3NO3/c1-18(2,3)13-6-4-5-7-16(13)26-11-17(25)23-15-9-8-12(24)10-14(15)19(20,21)22/h4-10,24H,11H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C19H20F3NO3/c1-18(2,3)13-6-4-5-7-16(13)26-11-17(25)23-15-9-8-12(24)10-14(15)19(20,21)22/h4-10,24H,11H2,1-3H3,(H,23,25)
AuxInfo	1/1/N:14,15,16,1,2,3,5,6,4,7,17,11,8,9,10,12,13,18,19,24,25,26,20,22,21,23/E:(1,2,3)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;;;s13;s8s14s15s16;s9;s10s13;d13;s11;s12s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4612,5.7604,0;-.8675,1.5027,0;-4.3317,6.263,0;-5.1992,4.7605,0;.8675,1.5027,0;-4.3287,4.2579,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-4.3262,2.5079,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-5.3262,2.5064,0;-3.3262,2.5093,0;-4.3247,1.5079,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-4.3303,6.763,0;-5.6315,4.5092,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.0712,6.7656,0;
Duplicates	CHEMBL5195014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195014.sdf