CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194755 (2537392)

Formula C₁₈H₁₀BrNO₂S₂

MW 416.31

InChIKey GZQFKMHJCKWDJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 6.2513

PSA 96.64

MR 101.652

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.58895

PM7_Total_Energy_ev -3696.41071

PM7_Electronic_Energy_ev -26679.55325

PM7_Dipole_Debye 3.7937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 349.52

PM7_COSMO_Volue_cubic_ang 393.5

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 3.572809379926432

OPENEYE_Name ~{S}-(1,3-benzothiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate

SMILES c1ccc2c(c1)nc(s2)SC(=O)c3ccc(o3)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)c1ccc(o1)C(=O)Sc1nc2c(s1)cccc2

InChI 1/C18H10BrNO2S2/c19-12-7-5-11(6-8-12)14-9-10-15(22-14)17(21)24-18-20-13-3-1-2-4-16(13)23-18/h1-10H

InChI_3D 1S/C18H10BrNO2S2/c19-12-7-5-11(6-8-12)14-9-10-15(22-14)17(21)24-18-20-13-3-1-2-4-16(13)23-18/h1-10H

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,9,10,11,14,12,15,16,13,18,17,24,19,20,21,22,23/E:(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCCCCNOOSSBrHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s9;s3d4;d5;d6s12;s7d8;d9s11;d10;;s16;s12d17;d18;s15s16;s13s17;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,1.0058,0;9.0487,.695,0;8.0316,-.7105,0;.868,-.4978,0;.868,1.5138,0;9.8631,.1057,0;8.8459,-1.2999,0;7.3282,1.8701,0;6.3752,2.1782,0;8.1371,.2839,0;1.736,-.0012,0;1.736,1.0058,0;9.7658,-.8947,0;7.327,.8702,0;5.7857,1.3685,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2857,2.2344,0;6.3771,.5564,0;2.6938,1.3169,0;4.2858,.5024,0;10.5759,-1.481,0;-.4327,-.2506,0;-.4337,1.2545,0;9.0993,1.1924,0;7.5749,-.9141,0;.8677,-.9978,0;.868,2.0138,0;10.3189,.3113,0;8.7931,-1.7971,0;7.7326,2.1641,0;6.2206,2.6537,0;

Duplicates CHEMBL5194755

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194755.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194755.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194755.sdf

Formula	C₁₈H₁₀BrNO₂S₂
MW	416.31
InChIKey	GZQFKMHJCKWDJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	6.2513
PSA	96.64
MR	101.652
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.58895
PM7_Total_Energy_ev	-3696.41071
PM7_Electronic_Energy_ev	-26679.55325
PM7_Dipole_Debye	3.7937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	349.52
PM7_COSMO_Volue_cubic_ang	393.5
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	3.572809379926432
OPENEYE_Name	~{S}-(1,3-benzothiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate
SMILES	c1ccc2c(c1)nc(s2)SC(=O)c3ccc(o3)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)c1ccc(o1)C(=O)Sc1nc2c(s1)cccc2
InChI	1/C18H10BrNO2S2/c19-12-7-5-11(6-8-12)14-9-10-15(22-14)17(21)24-18-20-13-3-1-2-4-16(13)23-18/h1-10H
InChI_3D	1S/C18H10BrNO2S2/c19-12-7-5-11(6-8-12)14-9-10-15(22-14)17(21)24-18-20-13-3-1-2-4-16(13)23-18/h1-10H
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,9,10,11,14,12,15,16,13,18,17,24,19,20,21,22,23/E:(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCCCCNOOSSBrHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s9;s3d4;d5;d6s12;s7d8;d9s11;d10;;s16;s12d17;d18;s15s16;s13s17;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,1.0058,0;9.0487,.695,0;8.0316,-.7105,0;.868,-.4978,0;.868,1.5138,0;9.8631,.1057,0;8.8459,-1.2999,0;7.3282,1.8701,0;6.3752,2.1782,0;8.1371,.2839,0;1.736,-.0012,0;1.736,1.0058,0;9.7658,-.8947,0;7.327,.8702,0;5.7857,1.3685,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2857,2.2344,0;6.3771,.5564,0;2.6938,1.3169,0;4.2858,.5024,0;10.5759,-1.481,0;-.4327,-.2506,0;-.4337,1.2545,0;9.0993,1.1924,0;7.5749,-.9141,0;.8677,-.9978,0;.868,2.0138,0;10.3189,.3113,0;8.7931,-1.7971,0;7.7326,2.1641,0;6.2206,2.6537,0;
Duplicates	CHEMBL5194755
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194755.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194755.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194755.sdf