CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190835 (2533094)

Formula C₂₁H₁₅F₃N₂O₂S

MW 416.42

InChIKey SXRCWSDARWGABV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.7938

PSA 83.1

MR 107.859

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.007

PM7_Total_Energy_ev -5319.53501

PM7_Electronic_Energy_ev -38521.76005

PM7_Dipole_Debye 2.52528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 388.47

PM7_COSMO_Volue_cubic_ang 448.95

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 3.4647200199451507

OPENEYE_Name 3-benzyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1~{H}-thieno[2,3-d]pyrimidine-2,4-dione

SMILES c1ccc(cc1)Cn2c(=O)c3c(c(sc3[nH]c2=O)c4cccc(c4)C(F)(F)F)C

Canonical_SMILES Cc1c(sc2c1c(=O)n(c(=O)[nH]2)Cc1ccccc1)c1cccc(c1)C(F)(F)F

InChI 1/C21H15F3N2O2S/c1-12-16-18(29-17(12)14-8-5-9-15(10-14)21(22,23)24)25-20(28)26(19(16)27)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C21H15F3N2O2S/c1-12-16-18(29-17(12)14-8-5-9-15(10-14)21(22,23)24)25-20(28)26(19(16)27)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,25,28)

AuxInfo 1/1/N:19,1,2,3,4,6,7,5,8,9,20,14,12,10,13,11,15,16,17,18,21,26,27,28,22,23,24,25,29/E:(3,4)(6,7)(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;;d6s7;d8s9;s11;s10d14;d11;s11;;s14;s12;s13;s16s18;s17s18s20;d17;d18;s21;s21;s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s22;/rC:-3.4702,-2.0102,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;5.787,1.3721,0;4.787,1.3677,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.291,.5024,0;4.7897,-.3674,0;4.2858,.5024,0;1.736,-.0012,0;-1.7306,-1.0025,0;5.7948,-.3718,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;6.2962,-1.2371,0;.868,1.5138,0;;.8675,-1.4978,0;-.8675,1.5032,0;7.1614,-.7358,0;5.4309,-1.7384,0;6.7975,-2.1024,0;2.6938,1.3169,0;-3.9029,-2.2608,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;6.0358,1.8059,0;4.5364,1.8003,0;-2.607,-.0063,0;-1.3024,-2.2583,0;6.791,.5046,0;4.5391,-.8001,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.1159,-.0686,0;-.6147,-.9339,0;.868,2.0138,0;

Duplicates CHEMBL5190835

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190835.sdf

Formula	C₂₁H₁₅F₃N₂O₂S
MW	416.42
InChIKey	SXRCWSDARWGABV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.7938
PSA	83.1
MR	107.859
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.007
PM7_Total_Energy_ev	-5319.53501
PM7_Electronic_Energy_ev	-38521.76005
PM7_Dipole_Debye	2.52528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	388.47
PM7_COSMO_Volue_cubic_ang	448.95
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	3.4647200199451507
OPENEYE_Name	3-benzyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1~{H}-thieno[2,3-d]pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Cn2c(=O)c3c(c(sc3[nH]c2=O)c4cccc(c4)C(F)(F)F)C
Canonical_SMILES	Cc1c(sc2c1c(=O)n(c(=O)[nH]2)Cc1ccccc1)c1cccc(c1)C(F)(F)F
InChI	1/C21H15F3N2O2S/c1-12-16-18(29-17(12)14-8-5-9-15(10-14)21(22,23)24)25-20(28)26(19(16)27)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C21H15F3N2O2S/c1-12-16-18(29-17(12)14-8-5-9-15(10-14)21(22,23)24)25-20(28)26(19(16)27)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,25,28)
AuxInfo	1/1/N:19,1,2,3,4,6,7,5,8,9,20,14,12,10,13,11,15,16,17,18,21,26,27,28,22,23,24,25,29/E:(3,4)(6,7)(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;;d6s7;d8s9;s11;s10d14;d11;s11;;s14;s12;s13;s16s18;s17s18s20;d17;d18;s21;s21;s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s22;/rC:-3.4702,-2.0102,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;5.787,1.3721,0;4.787,1.3677,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.291,.5024,0;4.7897,-.3674,0;4.2858,.5024,0;1.736,-.0012,0;-1.7306,-1.0025,0;5.7948,-.3718,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;6.2962,-1.2371,0;.868,1.5138,0;;.8675,-1.4978,0;-.8675,1.5032,0;7.1614,-.7358,0;5.4309,-1.7384,0;6.7975,-2.1024,0;2.6938,1.3169,0;-3.9029,-2.2608,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;6.0358,1.8059,0;4.5364,1.8003,0;-2.607,-.0063,0;-1.3024,-2.2583,0;6.791,.5046,0;4.5391,-.8001,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.1159,-.0686,0;-.6147,-.9339,0;.868,2.0138,0;
Duplicates	CHEMBL5190835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190835.sdf