CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192955 (2535405)

Formula C₂₁H₁₄F₃NS

MW 369.41

InChIKey ZVLLTUMQWXOCHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 7.1131

PSA 37.33

MR 102.624

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.50476

PM7_Total_Energy_ev -4528.30788

PM7_Electronic_Energy_ev -30651.76512

PM7_Dipole_Debye 2.45816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.799

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 364.39

PM7_COSMO_Volue_cubic_ang 410.25

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 7.799

PM7_Energy_Gap_ev 6.91

PM7_Global_Hardness_ev 3.455

PM7_Global_Softness_ev 0.2894356005788712

PM7_Chemical_Potential_ev -4.344

PM7_Electronigativity_ev 4.344

PM7_Back_Donation_Energy_ev -0.86375

PM7_Electrophilicity_ev 2.730873516642547

OPENEYE_Name 2-[1-[4-(trifluoromethyl)phenyl]vinyl]-10~{H}-phenothiazine

SMILES c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)C(F)(F)F

Canonical_SMILES C=C(c1ccc2c(c1)Nc1c(S2)cccc1)c1ccc(cc1)C(F)(F)F

InChI 1/C21H14F3NS/c1-13(14-6-9-16(10-7-14)21(22,23)24)15-8-11-20-18(12-15)25-17-4-2-3-5-19(17)26-20/h2-12,25H,1H2

InChI_3D 1S/C21H14F3NS/c1-13(14-6-9-16(10-7-14)21(22,23)24)15-8-11-20-18(12-15)25-17-4-2-3-5-19(17)26-20/h2-12,25H,1H2

AuxInfo 1/0/N:19,1,2,8,9,3,4,5,6,7,10,11,20,12,13,14,15,16,17,18,21,23,24,25,22,26/E:(6,7)(9,10)(22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCCCNFFFSHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s2;d5;;s3d4;s5d11;s6d7;d8;s11;d9s15;s10d16;;s12s13d19;s14;s15s16;s21;s21;s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s22;/rC:;0,-1.0057,0;8.4617,.1281,0;7.5931,-1.3738,0;5.2158,-1.0053,0;9.3318,-.3751,0;8.4633,-1.877,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;7.5967,-.3738,0;5.2154,.0028,0;9.3371,-1.3802,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0824,1.5022,0;6.0818,.5022,0;10.2028,-1.8808,0;2.6012,.5067,0;10.7034,-1.0151,0;9.7022,-2.7465,0;11.0685,-2.3814,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;8.4613,.6281,0;7.1596,-1.6229,0;5.6486,-1.2557,0;9.7643,-.1241,0;8.4615,-2.377,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;5.6496,1.7525,0;6.5156,1.7519,0;2.5999,1.0067,0;

Duplicates CHEMBL5192955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192955.sdf

Formula	C₂₁H₁₄F₃NS
MW	369.41
InChIKey	ZVLLTUMQWXOCHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	7.1131
PSA	37.33
MR	102.624
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.50476
PM7_Total_Energy_ev	-4528.30788
PM7_Electronic_Energy_ev	-30651.76512
PM7_Dipole_Debye	2.45816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.799
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	364.39
PM7_COSMO_Volue_cubic_ang	410.25
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	7.799
PM7_Energy_Gap_ev	6.91
PM7_Global_Hardness_ev	3.455
PM7_Global_Softness_ev	0.2894356005788712
PM7_Chemical_Potential_ev	-4.344
PM7_Electronigativity_ev	4.344
PM7_Back_Donation_Energy_ev	-0.86375
PM7_Electrophilicity_ev	2.730873516642547
OPENEYE_Name	2-[1-[4-(trifluoromethyl)phenyl]vinyl]-10~{H}-phenothiazine
SMILES	c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	C=C(c1ccc2c(c1)Nc1c(S2)cccc1)c1ccc(cc1)C(F)(F)F
InChI	1/C21H14F3NS/c1-13(14-6-9-16(10-7-14)21(22,23)24)15-8-11-20-18(12-15)25-17-4-2-3-5-19(17)26-20/h2-12,25H,1H2
InChI_3D	1S/C21H14F3NS/c1-13(14-6-9-16(10-7-14)21(22,23)24)15-8-11-20-18(12-15)25-17-4-2-3-5-19(17)26-20/h2-12,25H,1H2
AuxInfo	1/0/N:19,1,2,8,9,3,4,5,6,7,10,11,20,12,13,14,15,16,17,18,21,23,24,25,22,26/E:(6,7)(9,10)(22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCCCNFFFSHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s2;d5;;s3d4;s5d11;s6d7;d8;s11;d9s15;s10d16;;s12s13d19;s14;s15s16;s21;s21;s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s22;/rC:;0,-1.0057,0;8.4617,.1281,0;7.5931,-1.3738,0;5.2158,-1.0053,0;9.3318,-.3751,0;8.4633,-1.877,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;7.5967,-.3738,0;5.2154,.0028,0;9.3371,-1.3802,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0824,1.5022,0;6.0818,.5022,0;10.2028,-1.8808,0;2.6012,.5067,0;10.7034,-1.0151,0;9.7022,-2.7465,0;11.0685,-2.3814,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;8.4613,.6281,0;7.1596,-1.6229,0;5.6486,-1.2557,0;9.7643,-.1241,0;8.4615,-2.377,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;5.6496,1.7525,0;6.5156,1.7519,0;2.5999,1.0067,0;
Duplicates	CHEMBL5192955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192955.sdf