CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186674 (2528542)

Formula C₁₅H₁₂Br₂N₂OS

MW 428.14

InChIKey NQZCYVOSFDIJFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 5.434

PSA 71.31

MR 95.961

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.54968

PM7_Total_Energy_ev -3292.2803

PM7_Electronic_Energy_ev -23221.66467

PM7_Dipole_Debye 2.41007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -2.18

PM7_COSMO_Area_square_ang 322.1

PM7_COSMO_Volue_cubic_ang 368.83

PM7_Electron_Affinity_ev 2.18

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 6.529

PM7_Global_Hardness_ev 3.2645

PM7_Global_Softness_ev 0.3063256241384592

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -0.816125

PM7_Electrophilicity_ev 4.5401409480778065

OPENEYE_Name 2,4-dibromo-3-ethylsulfanyl-6-methyl-phenazin-1-ol

SMILES c1cc(c2c(c1)nc3c(n2)c(c(c(c3O)Br)SCC)Br)C

Canonical_SMILES CCSc1c(Br)c2nc3c(C)cccc3nc2c(c1Br)O

InChI 1/C15H12Br2N2OS/c1-3-21-15-9(16)12-13(14(20)10(15)17)18-8-6-4-5-7(2)11(8)19-12/h4-6,20H,3H2,1-2H3

InChI_3D 1S/C15H12Br2N2OS/c1-3-21-15-9(16)12-13(14(20)10(15)17)18-8-6-4-5-7(2)11(8)19-12/h4-6,20H,3H2,1-2H3

AuxInfo 1/0/N:14,13,15,1,2,3,4,5,11,12,6,8,7,9,10,20,21,16,17,18,19/rA:33nCCCCCCCCCCCCCCCNNOSBrBrHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s8d10;d9s10;s4;;s14;s5d7;s6d8;s9;s10s15;s11;s12;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;.8676,-1.4978,0;6.0793,-2.5006,0;6.0803,-1.5006,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;1.3676,-1.498,0;.8674,-1.9978,0;.3676,-1.4976,0;5.5793,-2.5001,0;6.5793,-2.5011,0;6.0788,-3.0006,0;6.5803,-1.5011,0;5.5803,-1.5001,0;3.9063,2.7641,0;

Duplicates CHEMBL5186674

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186674.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186674.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186674.sdf

Formula	C₁₅H₁₂Br₂N₂OS
MW	428.14
InChIKey	NQZCYVOSFDIJFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	5.434
PSA	71.31
MR	95.961
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.54968
PM7_Total_Energy_ev	-3292.2803
PM7_Electronic_Energy_ev	-23221.66467
PM7_Dipole_Debye	2.41007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-2.18
PM7_COSMO_Area_square_ang	322.1
PM7_COSMO_Volue_cubic_ang	368.83
PM7_Electron_Affinity_ev	2.18
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	6.529
PM7_Global_Hardness_ev	3.2645
PM7_Global_Softness_ev	0.3063256241384592
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-0.816125
PM7_Electrophilicity_ev	4.5401409480778065
OPENEYE_Name	2,4-dibromo-3-ethylsulfanyl-6-methyl-phenazin-1-ol
SMILES	c1cc(c2c(c1)nc3c(n2)c(c(c(c3O)Br)SCC)Br)C
Canonical_SMILES	CCSc1c(Br)c2nc3c(C)cccc3nc2c(c1Br)O
InChI	1/C15H12Br2N2OS/c1-3-21-15-9(16)12-13(14(20)10(15)17)18-8-6-4-5-7(2)11(8)19-12/h4-6,20H,3H2,1-2H3
InChI_3D	1S/C15H12Br2N2OS/c1-3-21-15-9(16)12-13(14(20)10(15)17)18-8-6-4-5-7(2)11(8)19-12/h4-6,20H,3H2,1-2H3
AuxInfo	1/0/N:14,13,15,1,2,3,4,5,11,12,6,8,7,9,10,20,21,16,17,18,19/rA:33nCCCCCCCCCCCCCCCNNOSBrBrHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s8d10;d9s10;s4;;s14;s5d7;s6d8;s9;s10s15;s11;s12;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;.8676,-1.4978,0;6.0793,-2.5006,0;6.0803,-1.5006,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;1.3676,-1.498,0;.8674,-1.9978,0;.3676,-1.4976,0;5.5793,-2.5001,0;6.5793,-2.5011,0;6.0788,-3.0006,0;6.5803,-1.5011,0;5.5803,-1.5001,0;3.9063,2.7641,0;
Duplicates	CHEMBL5186674
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186674.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186674.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186674.sdf