CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196127_s0_p0_t0 (2538879)

Formula C₉H₈Br₂N₆

MW 360.01

InChIKey FKXJMZGXGRUCJC-OQNQDAGHNA-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 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 2.4696

PSA 98.65

MR 82.3585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.12749

PM7_Total_Energy_ev -2772.52334

PM7_Electronic_Energy_ev -16769.2985

PM7_Dipole_Debye 0.60488

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 273.9

PM7_COSMO_Volue_cubic_ang 293.41

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 3.39810841995842

OPENEYE_Name (4~{E})-4-[(2,5-dibromophenyl)hydrazono]-5-imino-1~{H}-pyrazol-3-amine

SMILES c1cc(c(cc1Br)NN=C2C(=NNC2=N)N)Br

Canonical_SMILES Brc1ccc(c(c1)N/N=C1/C(=NNC1=N)N)Br

InChI 1/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)/f/h12,16H,13H2

InChI_3D 1S/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,16,17,14,11,15,12,10,13/E:(8,9)(12,13)(16,17)/F:1,2,3,5,6,4,7,9,8,16,17,11,14,15,12,13,10/rA:25nCCCCCCCCCNNNNNNBrBrHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;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;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.5424,-5.1694,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-2.8535,-3.1889,0;.1355,-3.5004,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5196127_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t0.sdf

Formula	C₉H₈Br₂N₆
MW	360.01
InChIKey	FKXJMZGXGRUCJC-OQNQDAGHNA-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	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	2.4696
PSA	98.65
MR	82.3585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.12749
PM7_Total_Energy_ev	-2772.52334
PM7_Electronic_Energy_ev	-16769.2985
PM7_Dipole_Debye	0.60488
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	273.9
PM7_COSMO_Volue_cubic_ang	293.41
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	3.39810841995842
OPENEYE_Name	(4~{E})-4-[(2,5-dibromophenyl)hydrazono]-5-imino-1~{H}-pyrazol-3-amine
SMILES	c1cc(c(cc1Br)NN=C2C(=NNC2=N)N)Br
Canonical_SMILES	Brc1ccc(c(c1)N/N=C1/C(=NNC1=N)N)Br
InChI	1/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)/f/h12,16H,13H2
InChI_3D	1S/C9H8Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,16,17,14,11,15,12,10,13/E:(8,9)(12,13)(16,17)/F:1,2,3,5,6,4,7,9,8,16,17,11,14,15,12,13,10/rA:25nCCCCCCCCCNNNNNNBrBrHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;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;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.5424,-5.1694,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-2.8535,-3.1889,0;.1355,-3.5004,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5196127_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p0_t0.sdf