CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101583_t0 (1679)

Formula C₂₃H₁₇F₆NO₂

MW 453.39

InChIKey LDVVVNLIRAGVPH-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.9558

PSA 37.38

MR 107.463

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.47703

PM7_Total_Energy_ev -6626.03304

PM7_Electronic_Energy_ev -48391.95352

PM7_Dipole_Debye 4.1263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 418.54

PM7_COSMO_Volue_cubic_ang 493.23

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.6349697125256673

OPENEYE_Name 4,4,4-trifluoro-~{N}-(1-naphthyl)-3-oxo-~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide

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

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

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/h1-10,13H,11-12,14H2

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/h1-10,13H,11-12,14H2

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;s17s18;s19;s15;s17;s16s18s21;d17;d18;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;/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;3.4559,5.7647,0;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;2.5885,6.2624,0;4.3286,3.267,0;-1.8834,7.2606,0;.1166,7.2689,0;-.8875,8.2647,0;4.8229,5.4023,0;3.8182,7.1317,0;5.1852,6.7693,0;-.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;2.9585,4.7634,0;3.9585,4.766,0;1.978,4.1938,0;1.4803,3.3264,0;

Duplicates CHEMBL101583_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t0.sdf

Formula	C₂₃H₁₇F₆NO₂
MW	453.39
InChIKey	LDVVVNLIRAGVPH-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.9558
PSA	37.38
MR	107.463
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.47703
PM7_Total_Energy_ev	-6626.03304
PM7_Electronic_Energy_ev	-48391.95352
PM7_Dipole_Debye	4.1263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	418.54
PM7_COSMO_Volue_cubic_ang	493.23
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.6349697125256673
OPENEYE_Name	4,4,4-trifluoro-~{N}-(1-naphthyl)-3-oxo-~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILES	c1ccc2c(c1)cccc2N(C(=O)CC(=O)C(F)(F)F)CCc3cccc(c3)C(F)(F)F
Canonical_SMILES	O=C(N(c1cccc2c1cccc2)CCc1cccc(c1)C(F)(F)F)CC(=O)C(F)(F)F
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/h1-10,13H,11-12,14H2
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/h1-10,13H,11-12,14H2
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;s17s18;s19;s15;s17;s16s18s21;d17;d18;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;/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;3.4559,5.7647,0;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;2.5885,6.2624,0;4.3286,3.267,0;-1.8834,7.2606,0;.1166,7.2689,0;-.8875,8.2647,0;4.8229,5.4023,0;3.8182,7.1317,0;5.1852,6.7693,0;-.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;2.9585,4.7634,0;3.9585,4.766,0;1.978,4.1938,0;1.4803,3.3264,0;
Duplicates	CHEMBL101583_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101583_t0.sdf