CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101583_t1 (1680)

Formula C₂₃H₁₇F₆NO₂

MW 453.39

InChIKey MYXCGVWZESTKSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.4385

PSA 40.54

MR 108.361

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.27235

PM7_Total_Energy_ev -6625.86276

PM7_Electronic_Energy_ev -47940.35036

PM7_Dipole_Debye 2.17317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 422.46

PM7_COSMO_Volue_cubic_ang 490.11

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 3.514412595321184

OPENEYE_Name (~{Z})-4,4,4-trifluoro-3-hydroxy-~{N}-(1-naphthyl)-~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]but-2-enamide

SMILES c1ccc2c(c1)cccc2N(C(=O)C=C(C(F)(F)F)O)CCc3cccc(c3)C(F)(F)F

Canonical_SMILES O=C(N(c1cccc2c1cccc2)CCc1cccc(c1)C(F)(F)F)/C=C(/C(F)(F)F)O

InChI 1/C23H17F6NO2/c24-22(25,26)17-8-3-5-15(13-17)11-12-30(21(32)14-20(31)23(27,28)29)19-10-4-7-16-6-1-2-9-18(16)19/h1-10,13-14,31H,11-12H2

InChI_3D 1S/C23H17F6NO2/c24-22(25,26)17-8-3-5-15(13-17)11-12-30(21(32)14-20(31)23(27,28)29)19-10-4-7-16-6-1-2-9-18(16)19/h1-10,13-14,31H,11-12H2/b20-14-

AuxInfo 1/0/N:1,2,4,3,8,5,7,9,6,10,19,21,11,20,14,12,15,13,16,17,18,22,23,27,28,29,30,31,32,24,25,26/E:(24,25,26)(27,28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s4;s3;;d5s7;d6s12;s8d11;d9s11;d10s13;;;s14;w17s18;s19;s15;s17;s16s18s21;s17;d18;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s25;/rC:;0,1.0057,0;3.4748,.0022,0;-1.7405,4.7483,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.871,4.2544,0;-1.7447,5.7535,0;3.4735,1.0079,0;-.0097,5.7606,0;1.7371,0,0;1.7358,1.0057,0;-.0056,4.7554,0;-.8793,6.2648,0;2.6012,1.5124,0;4.3232,5.267,0;3.4612,3.7647,0;.8618,4.2578,0;3.4585,4.7647,0;1.7292,3.7601,0;-.8834,7.2647,0;4.3206,6.267,0;2.5965,3.2624,0;5.1906,4.7693,0;4.3286,3.267,0;-1.8834,7.2606,0;.1166,7.2689,0;-.8875,8.2647,0;3.3206,6.2643,0;5.3205,6.2697,0;4.3179,7.267,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;-2.1721,4.4959,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.8689,3.7544,0;-2.1795,6.0004,0;3.9064,1.258,0;.423,6.0111,0;1.1107,4.6914,0;.613,3.8241,0;3.0249,5.0135,0;1.978,4.1938,0;1.4803,3.3264,0;5.1919,4.2693,0;

Duplicates CHEMBL101583_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t1.sdf

Formula	C₂₃H₁₇F₆NO₂
MW	453.39
InChIKey	MYXCGVWZESTKSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.4385
PSA	40.54
MR	108.361
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.27235
PM7_Total_Energy_ev	-6625.86276
PM7_Electronic_Energy_ev	-47940.35036
PM7_Dipole_Debye	2.17317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	422.46
PM7_COSMO_Volue_cubic_ang	490.11
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	3.514412595321184
OPENEYE_Name	(~{Z})-4,4,4-trifluoro-3-hydroxy-~{N}-(1-naphthyl)-~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]but-2-enamide
SMILES	c1ccc2c(c1)cccc2N(C(=O)C=C(C(F)(F)F)O)CCc3cccc(c3)C(F)(F)F
Canonical_SMILES	O=C(N(c1cccc2c1cccc2)CCc1cccc(c1)C(F)(F)F)/C=C(/C(F)(F)F)O
InChI	1/C23H17F6NO2/c24-22(25,26)17-8-3-5-15(13-17)11-12-30(21(32)14-20(31)23(27,28)29)19-10-4-7-16-6-1-2-9-18(16)19/h1-10,13-14,31H,11-12H2
InChI_3D	1S/C23H17F6NO2/c24-22(25,26)17-8-3-5-15(13-17)11-12-30(21(32)14-20(31)23(27,28)29)19-10-4-7-16-6-1-2-9-18(16)19/h1-10,13-14,31H,11-12H2/b20-14-
AuxInfo	1/0/N:1,2,4,3,8,5,7,9,6,10,19,21,11,20,14,12,15,13,16,17,18,22,23,27,28,29,30,31,32,24,25,26/E:(24,25,26)(27,28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s4;s3;;d5s7;d6s12;s8d11;d9s11;d10s13;;;s14;w17s18;s19;s15;s17;s16s18s21;s17;d18;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s25;/rC:;0,1.0057,0;3.4748,.0022,0;-1.7405,4.7483,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.871,4.2544,0;-1.7447,5.7535,0;3.4735,1.0079,0;-.0097,5.7606,0;1.7371,0,0;1.7358,1.0057,0;-.0056,4.7554,0;-.8793,6.2648,0;2.6012,1.5124,0;4.3232,5.267,0;3.4612,3.7647,0;.8618,4.2578,0;3.4585,4.7647,0;1.7292,3.7601,0;-.8834,7.2647,0;4.3206,6.267,0;2.5965,3.2624,0;5.1906,4.7693,0;4.3286,3.267,0;-1.8834,7.2606,0;.1166,7.2689,0;-.8875,8.2647,0;3.3206,6.2643,0;5.3205,6.2697,0;4.3179,7.267,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;-2.1721,4.4959,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.8689,3.7544,0;-2.1795,6.0004,0;3.9064,1.258,0;.423,6.0111,0;1.1107,4.6914,0;.613,3.8241,0;3.0249,5.0135,0;1.978,4.1938,0;1.4803,3.3264,0;5.1919,4.2693,0;
Duplicates	CHEMBL101583_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t1.sdf