CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187993 (2529933)

Formula C₁₂H₄Br₃ClN₂O

MW 467.34

InChIKey FYAAZCSFMMFALN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 19

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 1

XLogP3 0

XLogP 5.13

logP 5.4295

PSA 46.01

MR 87.177

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.59735

PM7_Total_Energy_ev -3127.74357

PM7_Electronic_Energy_ev -19333.7636

PM7_Dipole_Debye 1.36416

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -2.57

PM7_COSMO_Area_square_ang 295.89

PM7_COSMO_Volue_cubic_ang 327.96

PM7_Electron_Affinity_ev 2.57

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 6.533

PM7_Global_Hardness_ev 3.2665

PM7_Global_Softness_ev 0.3061380682687892

PM7_Chemical_Potential_ev -5.8365

PM7_Electronigativity_ev 5.8365

PM7_Back_Donation_Energy_ev -0.816625

PM7_Electrophilicity_ev 5.214255663554263

OPENEYE_Name 2,4,8-tribromo-3-chloro-phenazin-1-ol

SMILES c1cc(cc2c1nc3c(n2)c(c(c(c3Br)Cl)Br)O)Br

Canonical_SMILES Brc1ccc2c(c1)nc1c(n2)c(Br)c(c(c1O)Br)Cl

InChI 1/C12H4Br3ClN2O/c13-4-1-2-5-6(3-4)18-11-10(17-5)7(14)9(16)8(15)12(11)19/h1-3,19H

InChI_3D 1S/C12H4Br3ClN2O/c13-4-1-2-5-6(3-4)18-11-10(17-5)7(14)9(16)8(15)12(11)19/h1-3,19H

AuxInfo 1/0/N:2,1,3,10,4,5,11,12,9,7,6,8,17,18,19,16,13,14,15/rA:23nCCCCCCCCCCCCNNOClBrBrBrHHHH/rB:d1;;s1;s3d4;;s6;s6;;s2d3;s7d9;d8s9;s4d7;s5d6;s8;s9;s10;s11;s12;s1;s2;s3;s15;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;0,1.0056,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3398,2.5149,0;6.0813,-.5006,0;-.8675,1.5031,0;4.3412,-1.5013,0;6.0817,1.5078,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;3.9063,2.7641,0;

Duplicates CHEMBL5187993

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187993.sdf

Formula	C₁₂H₄Br₃ClN₂O
MW	467.34
InChIKey	FYAAZCSFMMFALN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	19
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	1
XLogP3	0
XLogP	5.13
logP	5.4295
PSA	46.01
MR	87.177
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.59735
PM7_Total_Energy_ev	-3127.74357
PM7_Electronic_Energy_ev	-19333.7636
PM7_Dipole_Debye	1.36416
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-2.57
PM7_COSMO_Area_square_ang	295.89
PM7_COSMO_Volue_cubic_ang	327.96
PM7_Electron_Affinity_ev	2.57
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	6.533
PM7_Global_Hardness_ev	3.2665
PM7_Global_Softness_ev	0.3061380682687892
PM7_Chemical_Potential_ev	-5.8365
PM7_Electronigativity_ev	5.8365
PM7_Back_Donation_Energy_ev	-0.816625
PM7_Electrophilicity_ev	5.214255663554263
OPENEYE_Name	2,4,8-tribromo-3-chloro-phenazin-1-ol
SMILES	c1cc(cc2c1nc3c(n2)c(c(c(c3Br)Cl)Br)O)Br
Canonical_SMILES	Brc1ccc2c(c1)nc1c(n2)c(Br)c(c(c1O)Br)Cl
InChI	1/C12H4Br3ClN2O/c13-4-1-2-5-6(3-4)18-11-10(17-5)7(14)9(16)8(15)12(11)19/h1-3,19H
InChI_3D	1S/C12H4Br3ClN2O/c13-4-1-2-5-6(3-4)18-11-10(17-5)7(14)9(16)8(15)12(11)19/h1-3,19H
AuxInfo	1/0/N:2,1,3,10,4,5,11,12,9,7,6,8,17,18,19,16,13,14,15/rA:23nCCCCCCCCCCCCNNOClBrBrBrHHHH/rB:d1;;s1;s3d4;;s6;s6;;s2d3;s7d9;d8s9;s4d7;s5d6;s8;s9;s10;s11;s12;s1;s2;s3;s15;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;0,1.0056,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3398,2.5149,0;6.0813,-.5006,0;-.8675,1.5031,0;4.3412,-1.5013,0;6.0817,1.5078,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;3.9063,2.7641,0;
Duplicates	CHEMBL5187993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187993.sdf