CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197476 (2540350)

Formula C₂₁H₁₃ClF₃N₃OS₂

MW 479.93

InChIKey YVOVEOQSJNFCBP-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.14

logP 7.9097

PSA 107.56

MR 118.918

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.36667

PM7_Total_Energy_ev -5626.51243

PM7_Electronic_Energy_ev -39393.83538

PM7_Dipole_Debye 4.94645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 437.39

PM7_COSMO_Volue_cubic_ang 495.81

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.162625680933852

OPENEYE_Name 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloro-phenyl]-3-[4-(trifluoromethyl)phenyl]urea

SMILES c1ccc2c(c1)nc(s2)Sc3ccc(cc3Cl)NC(=O)Nc4ccc(cc4)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2)Nc1ccc(cc1)C(F)(F)F

InChI 1/C21H13ClF3N3OS2/c22-15-11-14(27-19(29)26-13-7-5-12(6-8-13)21(23,24)25)9-10-17(15)30-20-28-16-3-1-2-4-18(16)31-20/h1-11H,(H2,26,27,29)/f/h26-27H

InChI_3D 1S/C21H13ClF3N3OS2/c22-15-11-14(27-19(29)26-13-7-5-12(6-8-13)21(23,24)25)9-10-17(15)30-20-28-16-3-1-2-4-18(16)31-20/h1-11H,(H2,26,27,29)

AuxInfo 1/1/N:1,2,5,9,3,4,6,7,8,10,11,12,14,15,18,13,17,16,20,19,21,31,26,27,28,23,24,22,25,30,29/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOFFFSSClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2;d8;;s3d4;d5;s6d7;s8d11;d9s13;s10;s11d17;;;s12;s13d19;s14s20;s15s20;d20;s21;s21;s21;s16s19;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:;0,1.0058,0;10.2823,-4.7237,0;10.2899,-2.9887,0;.868,-.4978,0;9.2771,-4.7193,0;9.2847,-2.9843,0;4.7808,-2.0988,0;.868,1.5138,0;4.2807,-1.2327,0;6.2859,-1.2355,0;10.7836,-3.8583,0;1.736,-.0012,0;8.7732,-3.8496,0;5.7808,-2.1046,0;1.736,1.0058,0;4.7858,-.3636,0;5.791,-.3606,0;3.2858,.5023,0;7.277,-2.9771,0;11.7836,-3.8627,0;2.6938,-.3125,0;7.7732,-3.8453,0;6.277,-2.9727,0;7.7808,-2.1132,0;11.7879,-2.8627,0;11.7793,-4.8627,0;12.7836,-3.867,0;2.6938,1.3169,0;4.2858,.5024,0;6.2935,.504,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5311,-5.1574,0;10.5424,-2.5571,0;.8677,-.9978,0;9.0265,-5.152,0;9.0378,-2.5495,0;4.5295,-2.531,0;.868,2.0138,0;3.7807,-1.232,0;6.7859,-1.2384,0;7.5214,-4.2772,0;6.0251,-3.4047,0;

Duplicates CHEMBL5197476

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197476.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197476.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197476.sdf

Formula	C₂₁H₁₃ClF₃N₃OS₂
MW	479.93
InChIKey	YVOVEOQSJNFCBP-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.14
logP	7.9097
PSA	107.56
MR	118.918
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.36667
PM7_Total_Energy_ev	-5626.51243
PM7_Electronic_Energy_ev	-39393.83538
PM7_Dipole_Debye	4.94645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	437.39
PM7_COSMO_Volue_cubic_ang	495.81
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.162625680933852
OPENEYE_Name	1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloro-phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES	c1ccc2c(c1)nc(s2)Sc3ccc(cc3Cl)NC(=O)Nc4ccc(cc4)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2)Nc1ccc(cc1)C(F)(F)F
InChI	1/C21H13ClF3N3OS2/c22-15-11-14(27-19(29)26-13-7-5-12(6-8-13)21(23,24)25)9-10-17(15)30-20-28-16-3-1-2-4-18(16)31-20/h1-11H,(H2,26,27,29)/f/h26-27H
InChI_3D	1S/C21H13ClF3N3OS2/c22-15-11-14(27-19(29)26-13-7-5-12(6-8-13)21(23,24)25)9-10-17(15)30-20-28-16-3-1-2-4-18(16)31-20/h1-11H,(H2,26,27,29)
AuxInfo	1/1/N:1,2,5,9,3,4,6,7,8,10,11,12,14,15,18,13,17,16,20,19,21,31,26,27,28,23,24,22,25,30,29/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOFFFSSClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2;d8;;s3d4;d5;s6d7;s8d11;d9s13;s10;s11d17;;;s12;s13d19;s14s20;s15s20;d20;s21;s21;s21;s16s19;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:;0,1.0058,0;10.2823,-4.7237,0;10.2899,-2.9887,0;.868,-.4978,0;9.2771,-4.7193,0;9.2847,-2.9843,0;4.7808,-2.0988,0;.868,1.5138,0;4.2807,-1.2327,0;6.2859,-1.2355,0;10.7836,-3.8583,0;1.736,-.0012,0;8.7732,-3.8496,0;5.7808,-2.1046,0;1.736,1.0058,0;4.7858,-.3636,0;5.791,-.3606,0;3.2858,.5023,0;7.277,-2.9771,0;11.7836,-3.8627,0;2.6938,-.3125,0;7.7732,-3.8453,0;6.277,-2.9727,0;7.7808,-2.1132,0;11.7879,-2.8627,0;11.7793,-4.8627,0;12.7836,-3.867,0;2.6938,1.3169,0;4.2858,.5024,0;6.2935,.504,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5311,-5.1574,0;10.5424,-2.5571,0;.8677,-.9978,0;9.0265,-5.152,0;9.0378,-2.5495,0;4.5295,-2.531,0;.868,2.0138,0;3.7807,-1.232,0;6.7859,-1.2384,0;7.5214,-4.2772,0;6.0251,-3.4047,0;
Duplicates	CHEMBL5197476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197476.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197476.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197476.sdf