CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108409_t0 (8991)

Formula C₄H₃BrN₂S₂

MW 223.11

InChIKey SBAPTYQMJUKYHX-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 1.8165

PSA 103.38

MR 44.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.53962

PM7_Total_Energy_ev -1479.98939

PM7_Electronic_Energy_ev -6371.03312

PM7_Dipole_Debye 0.57267

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 182.81

PM7_COSMO_Volue_cubic_ang 184.08

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.4606329332663064

OPENEYE_Name 5-bromopyrimidine-2,4-dithiol

SMILES c1c(c(nc(n1)S)S)Br

Canonical_SMILES Sc1ncc(c(n1)S)Br

InChI 1/C4H3BrN2S2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h8-9H

InChI_3D 1S/C4H3BrN2S2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8/F:m/rA:12nCCCCNNSSBrHHH/rB:d1;s2;;s1d4;d3s4;s3;s4;s2;s1;s7;s8;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL108409_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108409_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108409_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108409_t0.sdf

Formula	C₄H₃BrN₂S₂
MW	223.11
InChIKey	SBAPTYQMJUKYHX-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	1.8165
PSA	103.38
MR	44.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.53962
PM7_Total_Energy_ev	-1479.98939
PM7_Electronic_Energy_ev	-6371.03312
PM7_Dipole_Debye	0.57267
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	182.81
PM7_COSMO_Volue_cubic_ang	184.08
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.4606329332663064
OPENEYE_Name	5-bromopyrimidine-2,4-dithiol
SMILES	c1c(c(nc(n1)S)S)Br
Canonical_SMILES	Sc1ncc(c(n1)S)Br
InChI	1/C4H3BrN2S2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h8-9H
InChI_3D	1S/C4H3BrN2S2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8/F:m/rA:12nCCCCNNSSBrHHH/rB:d1;s2;;s1d4;d3s4;s3;s4;s2;s1;s7;s8;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL108409_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108409_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108409_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108409_t0.sdf