CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08236 (7808)

Formula C₁₅H₁₁BrClNO₂S

MW 384.67

InChIKey KEGQNJITMFBVAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.6517

PSA 65.84

MR 93.288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.49447

PM7_Total_Energy_ev -3433.26946

PM7_Electronic_Energy_ev -24278.03688

PM7_Dipole_Debye 3.73815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 309.17

PM7_COSMO_Volue_cubic_ang 365.84

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 3.271276332367393

OPENEYE_Name (2~{S})-2-(3-bromophenyl)-3-(5-chloro-2-hydroxy-phenyl)thiazolidin-4-one

SMILES c1cc(cc(c1)Br)C2N(C(=O)CS2)c3cc(ccc3O)Cl

Canonical_SMILES Clc1ccc(c(c1)N1C(=O)CS[C@H]1c1cccc(c1)Br)O

InChI 1/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2

InChI_3D 1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,5,4,3,6,7,14,8,12,11,9,10,13,15,21,20,16,18,17,19/rA:32cCCCCCCCCCCCCCCCNOOSClBrHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s7;s3d9;s4d7;d5s6;;s13;s8;s9s13s15;d13;s10;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;/rC:1.8132,3.5524,0;1.3161,2.6847,0;1.7651,-2.5356,0;2.7651,-2.4332,0;2.8184,3.5529,0;2.8192,1.8179,0;2.5882,-.7072,0;1.814,1.8174,0;1.5883,-.8097,0;1.1818,-1.7234,0;3.1817,-1.5184,0;3.3265,2.6856,0;;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;-.5889,-.8082,0;.187,-1.8253,0;.5007,1.5426,0;4.1765,-1.4165,0;4.3265,2.686,0;1.5624,3.985,0;.8161,2.6845,0;1.5599,-2.9916,0;3.0567,-2.8393,0;3.0669,3.9867,0;3.0681,1.3842,0;2.7914,-.2504,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;-.0176,-2.2816,0;

Duplicates DB08236

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08236.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08236.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08236.sdf

Formula	C₁₅H₁₁BrClNO₂S
MW	384.67
InChIKey	KEGQNJITMFBVAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.6517
PSA	65.84
MR	93.288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.49447
PM7_Total_Energy_ev	-3433.26946
PM7_Electronic_Energy_ev	-24278.03688
PM7_Dipole_Debye	3.73815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	309.17
PM7_COSMO_Volue_cubic_ang	365.84
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	3.271276332367393
OPENEYE_Name	(2~{S})-2-(3-bromophenyl)-3-(5-chloro-2-hydroxy-phenyl)thiazolidin-4-one
SMILES	c1cc(cc(c1)Br)C2N(C(=O)CS2)c3cc(ccc3O)Cl
Canonical_SMILES	Clc1ccc(c(c1)N1C(=O)CS[C@H]1c1cccc(c1)Br)O
InChI	1/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2
InChI_3D	1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,5,4,3,6,7,14,8,12,11,9,10,13,15,21,20,16,18,17,19/rA:32cCCCCCCCCCCCCCCCNOOSClBrHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s7;s3d9;s4d7;d5s6;;s13;s8;s9s13s15;d13;s10;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;/rC:1.8132,3.5524,0;1.3161,2.6847,0;1.7651,-2.5356,0;2.7651,-2.4332,0;2.8184,3.5529,0;2.8192,1.8179,0;2.5882,-.7072,0;1.814,1.8174,0;1.5883,-.8097,0;1.1818,-1.7234,0;3.1817,-1.5184,0;3.3265,2.6856,0;;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;-.5889,-.8082,0;.187,-1.8253,0;.5007,1.5426,0;4.1765,-1.4165,0;4.3265,2.686,0;1.5624,3.985,0;.8161,2.6845,0;1.5599,-2.9916,0;3.0567,-2.8393,0;3.0669,3.9867,0;3.0681,1.3842,0;2.7914,-.2504,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;-.0176,-2.2816,0;
Duplicates	DB08236
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08236.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08236.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08236.sdf