CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101000 (1058)

Formula C₂₂H₂₀F₃NOS

MW 403.47

InChIKey TVWYJYYYLAQLON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 5.7973

PSA 45.61

MR 109.856

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.02756

PM7_Total_Energy_ev -5027.86935

PM7_Electronic_Energy_ev -37843.32313

PM7_Dipole_Debye 4.5695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 398.13

PM7_COSMO_Volue_cubic_ang 468.23

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.1487423425223064

OPENEYE_Name 2-methylsulfanyl-~{N}-(1-naphthyl)-~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide

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

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

InChI 1/C22H20F3NOS/c1-28-15-21(27)26(20-11-5-8-17-7-2-3-10-19(17)20)13-12-16-6-4-9-18(14-16)22(23,24)25/h2-11,14H,12-13,15H2,1H3

InChI_3D 1S/C22H20F3NOS/c1-28-15-21(27)26(20-11-5-8-17-7-2-3-10-19(17)20)13-12-16-6-4-9-18(14-16)22(23,24)25/h2-11,14H,12-13,15H2,1H3

AuxInfo 1/0/N:18,1,2,4,3,8,5,7,9,6,10,19,21,11,20,14,12,15,13,16,17,22,25,26,27,23,24,28/E:(23,24,25)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s4;s3;;d5s7;d6s12;s8d11;d9s11;d10s13;;;s14;s17;s19;s15;s16s17s21;d17;s22;s22;s22;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;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;3.4612,3.7647,0;6.0633,2.2717,0;.8618,4.2578,0;4.3286,3.267,0;1.7292,3.7601,0;-.8834,7.2647,0;2.5965,3.2624,0;3.4585,4.7647,0;-1.8834,7.2606,0;.1166,7.2689,0;-.8875,8.2647,0;5.1959,2.7693,0;-.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;6.3121,2.7053,0;5.8144,1.838,0;6.497,2.0228,0;1.1107,4.6914,0;.613,3.8241,0;4.5774,3.7007,0;4.0797,2.8333,0;1.978,4.1938,0;1.4803,3.3264,0;

Duplicates CHEMBL101000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101000.sdf

Formula	C₂₂H₂₀F₃NOS
MW	403.47
InChIKey	TVWYJYYYLAQLON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	5.7973
PSA	45.61
MR	109.856
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.02756
PM7_Total_Energy_ev	-5027.86935
PM7_Electronic_Energy_ev	-37843.32313
PM7_Dipole_Debye	4.5695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	398.13
PM7_COSMO_Volue_cubic_ang	468.23
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.1487423425223064
OPENEYE_Name	2-methylsulfanyl-~{N}-(1-naphthyl)-~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILES	c1ccc2c(c1)cccc2N(C(=O)CSC)CCc3cccc(c3)C(F)(F)F
Canonical_SMILES	CSCC(=O)N(c1cccc2c1cccc2)CCc1cccc(c1)C(F)(F)F
InChI	1/C22H20F3NOS/c1-28-15-21(27)26(20-11-5-8-17-7-2-3-10-19(17)20)13-12-16-6-4-9-18(14-16)22(23,24)25/h2-11,14H,12-13,15H2,1H3
InChI_3D	1S/C22H20F3NOS/c1-28-15-21(27)26(20-11-5-8-17-7-2-3-10-19(17)20)13-12-16-6-4-9-18(14-16)22(23,24)25/h2-11,14H,12-13,15H2,1H3
AuxInfo	1/0/N:18,1,2,4,3,8,5,7,9,6,10,19,21,11,20,14,12,15,13,16,17,22,25,26,27,23,24,28/E:(23,24,25)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s4;s3;;d5s7;d6s12;s8d11;d9s11;d10s13;;;s14;s17;s19;s15;s16s17s21;d17;s22;s22;s22;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;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;3.4612,3.7647,0;6.0633,2.2717,0;.8618,4.2578,0;4.3286,3.267,0;1.7292,3.7601,0;-.8834,7.2647,0;2.5965,3.2624,0;3.4585,4.7647,0;-1.8834,7.2606,0;.1166,7.2689,0;-.8875,8.2647,0;5.1959,2.7693,0;-.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;6.3121,2.7053,0;5.8144,1.838,0;6.497,2.0228,0;1.1107,4.6914,0;.613,3.8241,0;4.5774,3.7007,0;4.0797,2.8333,0;1.978,4.1938,0;1.4803,3.3264,0;
Duplicates	CHEMBL101000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101000.sdf