CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196127_s0_p0_t1 (2538880)

Formula C₉H₈Br₂N₆

MW 360.01

InChIKey WWCZKUFMSSEVNW-LUZCOMEKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.6769

PSA 105.44

MR 73.4145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.53214

PM7_Total_Energy_ev -2772.64437

PM7_Electronic_Energy_ev -16853.31258

PM7_Dipole_Debye 2.36267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 272.62

PM7_COSMO_Volue_cubic_ang 292.16

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 2.7592890205578104

OPENEYE_Name 4-[(~{E})-(2,5-dibromophenyl)azo]-1~{H}-pyrazole-3,5-diamine

SMILES c1cc(c(cc1Br)N=Nc2c(n[nH]c2N)N)Br

Canonical_SMILES Brc1ccc(c(c1)/N=N/c1c(N)n[nH]c1N)Br

InChI 1/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/f/h16H,12-13H2

InChI_3D 1S/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,16,17,14,15,11,12,10,13/E:(8,9)(12,13)(16,17)/F:1,2,3,6,7,4,5,9,8,16,17,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNBrBrHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s5;d5;d8;s4;s5w11;s9s10;s8;s9;s6;s7;s1;s2;s3;s13;s14;s14;s15;s15;/rC:-1.9456,-4.1565,0;-2.356,-3.2389,0;-.3618,-3.4482,0;-.7722,-2.5306,0;;-.9506,-4.2565,0;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.5424,-5.1694,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-2.8535,-3.1889,0;.1355,-3.5004,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5196127_s0_p0_t1;CHEMBL5196127_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t1.sdf

Formula	C₉H₈Br₂N₆
MW	360.01
InChIKey	WWCZKUFMSSEVNW-LUZCOMEKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.6769
PSA	105.44
MR	73.4145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.53214
PM7_Total_Energy_ev	-2772.64437
PM7_Electronic_Energy_ev	-16853.31258
PM7_Dipole_Debye	2.36267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	272.62
PM7_COSMO_Volue_cubic_ang	292.16
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	2.7592890205578104
OPENEYE_Name	4-[(~{E})-(2,5-dibromophenyl)azo]-1~{H}-pyrazole-3,5-diamine
SMILES	c1cc(c(cc1Br)N=Nc2c(n[nH]c2N)N)Br
Canonical_SMILES	Brc1ccc(c(c1)/N=N/c1c(N)n[nH]c1N)Br
InChI	1/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/f/h16H,12-13H2
InChI_3D	1S/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,16,17,14,15,11,12,10,13/E:(8,9)(12,13)(16,17)/F:1,2,3,6,7,4,5,9,8,16,17,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNBrBrHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s5;d5;d8;s4;s5w11;s9s10;s8;s9;s6;s7;s1;s2;s3;s13;s14;s14;s15;s15;/rC:-1.9456,-4.1565,0;-2.356,-3.2389,0;-.3618,-3.4482,0;-.7722,-2.5306,0;;-.9506,-4.2565,0;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.5424,-5.1694,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-2.8535,-3.1889,0;.1355,-3.5004,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5196127_s0_p0_t1;CHEMBL5196127_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t1.sdf