CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193043 (2535501)

Formula C₂₀H₁₃F₂N₃OS₂

MW 413.46

InChIKey ONYWCTDOMYLGPI-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

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 5.89

logP 6.5157

PSA 107.56

MR 108.822

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.20824

PM7_Total_Energy_ev -4770.0921

PM7_Electronic_Energy_ev -32565.71162

PM7_Dipole_Debye 3.69462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 401.52

PM7_COSMO_Volue_cubic_ang 445.22

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.314433379210906

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

SMILES c1ccc2c(c1)nc(s2)Sc3ccc(cc3)NC(=O)Nc4ccc(c(c4)F)F

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

InChI 1/C20H13F2N3OS2/c21-15-10-7-13(11-16(15)22)24-19(26)23-12-5-8-14(9-6-12)27-20-25-17-3-1-2-4-18(17)28-20/h1-11H,(H2,23,24,26)/f/h23-24H

InChI_3D 1S/C20H13F2N3OS2/c21-15-10-7-13(11-16(15)22)24-19(26)23-12-5-8-14(9-6-12)27-20-25-17-3-1-2-4-18(17)28-20/h1-11H,(H2,23,24,26)

AuxInfo 1/1/N:1,2,3,8,5,6,4,9,10,7,11,13,14,18,15,16,12,17,20,19,25,26,22,23,21,24,28,27/E:(5,6)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOFFSSHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d5;s6;;d3;s5d6;s4d11;s7;s11d15;d8s12;s9d10;;;s12d19;s13s20;s14s20;d20;s15;s16;s17s19;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;6.2902,-6.4355,0;4.7911,-2.1076,0;6.2936,-1.24,0;5.794,-7.3037,0;.868,1.5138,0;4.2885,-1.2371,0;5.791,-.3695,0;4.7862,-5.5703,0;1.736,-.0012,0;5.7912,-2.1046,0;5.7914,-5.5687,0;4.7888,-7.3053,0;4.2798,-6.4385,0;1.736,1.0058,0;4.7858,-.3636,0;3.2858,.5023,0;5.7913,-3.8367,0;2.6938,-.3125,0;6.2912,-2.9706,0;6.2913,-4.7027,0;4.7913,-3.8367,0;4.2926,-8.1735,0;3.2798,-6.44,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7902,-6.4347,0;4.5418,-2.541,0;6.7936,-1.2407,0;6.0452,-7.736,0;.868,2.0138,0;3.7885,-1.2386,0;6.0422,.0628,0;4.5368,-5.1369,0;6.7912,-2.9706,0;6.7913,-4.7027,0;

Duplicates CHEMBL5193043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193043.sdf

Formula	C₂₀H₁₃F₂N₃OS₂
MW	413.46
InChIKey	ONYWCTDOMYLGPI-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
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	5.89
logP	6.5157
PSA	107.56
MR	108.822
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.20824
PM7_Total_Energy_ev	-4770.0921
PM7_Electronic_Energy_ev	-32565.71162
PM7_Dipole_Debye	3.69462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	401.52
PM7_COSMO_Volue_cubic_ang	445.22
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.314433379210906
OPENEYE_Name	1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
SMILES	c1ccc2c(c1)nc(s2)Sc3ccc(cc3)NC(=O)Nc4ccc(c(c4)F)F
Canonical_SMILES	O=C(Nc1ccc(c(c1)F)F)Nc1ccc(cc1)Sc1nc2c(s1)cccc2
InChI	1/C20H13F2N3OS2/c21-15-10-7-13(11-16(15)22)24-19(26)23-12-5-8-14(9-6-12)27-20-25-17-3-1-2-4-18(17)28-20/h1-11H,(H2,23,24,26)/f/h23-24H
InChI_3D	1S/C20H13F2N3OS2/c21-15-10-7-13(11-16(15)22)24-19(26)23-12-5-8-14(9-6-12)27-20-25-17-3-1-2-4-18(17)28-20/h1-11H,(H2,23,24,26)
AuxInfo	1/1/N:1,2,3,8,5,6,4,9,10,7,11,13,14,18,15,16,12,17,20,19,25,26,22,23,21,24,28,27/E:(5,6)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOFFSSHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d5;s6;;d3;s5d6;s4d11;s7;s11d15;d8s12;s9d10;;;s12d19;s13s20;s14s20;d20;s15;s16;s17s19;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;6.2902,-6.4355,0;4.7911,-2.1076,0;6.2936,-1.24,0;5.794,-7.3037,0;.868,1.5138,0;4.2885,-1.2371,0;5.791,-.3695,0;4.7862,-5.5703,0;1.736,-.0012,0;5.7912,-2.1046,0;5.7914,-5.5687,0;4.7888,-7.3053,0;4.2798,-6.4385,0;1.736,1.0058,0;4.7858,-.3636,0;3.2858,.5023,0;5.7913,-3.8367,0;2.6938,-.3125,0;6.2912,-2.9706,0;6.2913,-4.7027,0;4.7913,-3.8367,0;4.2926,-8.1735,0;3.2798,-6.44,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7902,-6.4347,0;4.5418,-2.541,0;6.7936,-1.2407,0;6.0452,-7.736,0;.868,2.0138,0;3.7885,-1.2386,0;6.0422,.0628,0;4.5368,-5.1369,0;6.7912,-2.9706,0;6.7913,-4.7027,0;
Duplicates	CHEMBL5193043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193043.sdf