CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190460 (2532687)

Formula C₁₃H₈Br₂N₂O

MW 368.03

InChIKey DDYBDOBBRWIUAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

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 4.01

logP 4.322

PSA 46.01

MR 79.433

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.64944

PM7_Total_Energy_ev -2815.68912

PM7_Electronic_Energy_ev -17890.55451

PM7_Dipole_Debye 1.44263

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -2.174

PM7_COSMO_Area_square_ang 272.74

PM7_COSMO_Volue_cubic_ang 300.22

PM7_Electron_Affinity_ev 2.174

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 6.6

PM7_Global_Hardness_ev 3.3

PM7_Global_Softness_ev 0.30303030303030304

PM7_Chemical_Potential_ev -5.474

PM7_Electronigativity_ev 5.474

PM7_Back_Donation_Energy_ev -0.825

PM7_Electrophilicity_ev 4.540102424242424

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

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

Canonical_SMILES Brc1cc(Br)c2c(c1O)nc1c(n2)c(C)ccc1

InChI 1/C13H8Br2N2O/c1-6-3-2-4-9-10(6)17-11-7(14)5-8(15)13(18)12(11)16-9/h2-5,18H,1H3

InChI_3D 1S/C13H8Br2N2O/c1-6-3-2-4-9-10(6)17-11-7(14)5-8(15)13(18)12(11)16-9/h2-5,18H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,11,12,6,7,9,8,10,17,18,14,15,16/rA:26nCCCCCCCCCCCCCNNOBrBrHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;s8;s8;d4s9;s4d10;s5;s6d8;s7d9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s16;/rC:0,1.0056,0;;.8679,1.5134,0;5.2158,.0003,0;.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;4.3422,-.5013,0;5.2154,1.0084,0;.8676,-1.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3398,2.5149,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;5.6486,-.2501,0;1.3676,-1.498,0;.8674,-1.9978,0;.3676,-1.4976,0;3.9063,2.7641,0;

Duplicates CHEMBL5190460

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190460.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190460.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190460.sdf

Formula	C₁₃H₈Br₂N₂O
MW	368.03
InChIKey	DDYBDOBBRWIUAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
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	4.01
logP	4.322
PSA	46.01
MR	79.433
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.64944
PM7_Total_Energy_ev	-2815.68912
PM7_Electronic_Energy_ev	-17890.55451
PM7_Dipole_Debye	1.44263
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-2.174
PM7_COSMO_Area_square_ang	272.74
PM7_COSMO_Volue_cubic_ang	300.22
PM7_Electron_Affinity_ev	2.174
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	6.6
PM7_Global_Hardness_ev	3.3
PM7_Global_Softness_ev	0.30303030303030304
PM7_Chemical_Potential_ev	-5.474
PM7_Electronigativity_ev	5.474
PM7_Back_Donation_Energy_ev	-0.825
PM7_Electrophilicity_ev	4.540102424242424
OPENEYE_Name	2,4-dibromo-6-methyl-phenazin-1-ol
SMILES	c1cc(c2c(c1)nc3c(n2)c(cc(c3O)Br)Br)C
Canonical_SMILES	Brc1cc(Br)c2c(c1O)nc1c(n2)c(C)ccc1
InChI	1/C13H8Br2N2O/c1-6-3-2-4-9-10(6)17-11-7(14)5-8(15)13(18)12(11)16-9/h2-5,18H,1H3
InChI_3D	1S/C13H8Br2N2O/c1-6-3-2-4-9-10(6)17-11-7(14)5-8(15)13(18)12(11)16-9/h2-5,18H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,11,12,6,7,9,8,10,17,18,14,15,16/rA:26nCCCCCCCCCCCCCNNOBrBrHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;s8;s8;d4s9;s4d10;s5;s6d8;s7d9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s16;/rC:0,1.0056,0;;.8679,1.5134,0;5.2158,.0003,0;.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;4.3422,-.5013,0;5.2154,1.0084,0;.8676,-1.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3398,2.5149,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;5.6486,-.2501,0;1.3676,-1.498,0;.8674,-1.9978,0;.3676,-1.4976,0;3.9063,2.7641,0;
Duplicates	CHEMBL5190460
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190460.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190460.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190460.sdf