CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190170 (2532342)

Formula C₁₂H₆BrClN₂O

MW 309.55

InChIKey VLMRCMCSKNYGPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 25

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 3.53

logP 3.9045

PSA 46.01

MR 71.777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.74988

PM7_Total_Energy_ev -2710.27761

PM7_Electronic_Energy_ev -16094.2064

PM7_Dipole_Debye 2.85534

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -2.308

PM7_COSMO_Area_square_ang 256.67

PM7_COSMO_Volue_cubic_ang 273.63

PM7_Electron_Affinity_ev 2.308

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 6.697

PM7_Global_Hardness_ev 3.3485

PM7_Global_Softness_ev 0.2986411826190832

PM7_Chemical_Potential_ev -5.6565

PM7_Electronigativity_ev 5.6565

PM7_Back_Donation_Energy_ev -0.837125

PM7_Electrophilicity_ev 4.77766048230551

OPENEYE_Name 6-bromo-3-chloro-phenazin-1-ol

SMILES c1cc2c(c(c1)Br)nc3cc(cc(c3n2)O)Cl

Canonical_SMILES Clc1cc(O)c2c(c1)nc1c(n2)cccc1Br

InChI 1/C12H6BrClN2O/c13-7-2-1-3-8-11(7)16-9-4-6(14)5-10(17)12(9)15-8/h1-5,17H

InChI_3D 1S/C12H6BrClN2O/c13-7-2-1-3-8-11(7)16-9-4-6(14)5-10(17)12(9)15-8/h1-5,17H

AuxInfo 1/0/N:1,3,2,4,5,11,12,6,7,10,9,8,17,16,13,14,15/rA:23nCCCCCCCCCCCCNNOClBrHHHHHH/rB:d1;s1;;;s2;d4;s7;s6;s5d8;s4d5;d3s9;d6s8;s7d9;s10;s11;s12;s1;s2;s3;s4;s5;s15;/rC:;.8679,-.4978,0;0,1.0056,0;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;1.7358,1.0056,0;4.3422,-.5013,0;5.2154,1.0084,0;.8679,1.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;.8679,2.5134,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3406,2.0149,0;5.6486,-.2501,0;4.7739,-1.7517,0;

Duplicates CHEMBL5190170

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190170.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190170.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190170.sdf

Formula	C₁₂H₆BrClN₂O
MW	309.55
InChIKey	VLMRCMCSKNYGPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	25
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	3.53
logP	3.9045
PSA	46.01
MR	71.777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.74988
PM7_Total_Energy_ev	-2710.27761
PM7_Electronic_Energy_ev	-16094.2064
PM7_Dipole_Debye	2.85534
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-2.308
PM7_COSMO_Area_square_ang	256.67
PM7_COSMO_Volue_cubic_ang	273.63
PM7_Electron_Affinity_ev	2.308
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	6.697
PM7_Global_Hardness_ev	3.3485
PM7_Global_Softness_ev	0.2986411826190832
PM7_Chemical_Potential_ev	-5.6565
PM7_Electronigativity_ev	5.6565
PM7_Back_Donation_Energy_ev	-0.837125
PM7_Electrophilicity_ev	4.77766048230551
OPENEYE_Name	6-bromo-3-chloro-phenazin-1-ol
SMILES	c1cc2c(c(c1)Br)nc3cc(cc(c3n2)O)Cl
Canonical_SMILES	Clc1cc(O)c2c(c1)nc1c(n2)cccc1Br
InChI	1/C12H6BrClN2O/c13-7-2-1-3-8-11(7)16-9-4-6(14)5-10(17)12(9)15-8/h1-5,17H
InChI_3D	1S/C12H6BrClN2O/c13-7-2-1-3-8-11(7)16-9-4-6(14)5-10(17)12(9)15-8/h1-5,17H
AuxInfo	1/0/N:1,3,2,4,5,11,12,6,7,10,9,8,17,16,13,14,15/rA:23nCCCCCCCCCCCCNNOClBrHHHHHH/rB:d1;s1;;;s2;d4;s7;s6;s5d8;s4d5;d3s9;d6s8;s7d9;s10;s11;s12;s1;s2;s3;s4;s5;s15;/rC:;.8679,-.4978,0;0,1.0056,0;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;1.7358,1.0056,0;4.3422,-.5013,0;5.2154,1.0084,0;.8679,1.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;.8679,2.5134,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3406,2.0149,0;5.6486,-.2501,0;4.7739,-1.7517,0;
Duplicates	CHEMBL5190170
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190170.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190170.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190170.sdf