CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196127_s0_p7_t0 (2538881)

Formula C₉H₉Br₂N₆

MW 361.02

InChIKey FKXJMZGXGRUCJC-XDGIWJECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 2.6838

PSA 110.14

MR 83.3212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.96347

PM7_Total_Energy_ev -2778.82604

PM7_Electronic_Energy_ev -17114.28688

PM7_Dipole_Debye 18.396

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.944

PM7_LUMO_Energy_ev -5.268

PM7_COSMO_Area_square_ang 275.38

PM7_COSMO_Volue_cubic_ang 294.84

PM7_Electron_Affinity_ev 5.268

PM7_Ionization_Energy_ev 11.944

PM7_Energy_Gap_ev 6.676

PM7_Global_Hardness_ev 3.338

PM7_Global_Softness_ev 0.2995805871779509

PM7_Chemical_Potential_ev -8.606

PM7_Electronigativity_ev 8.606

PM7_Back_Donation_Energy_ev -0.8345

PM7_Electrophilicity_ev 11.093953864589574

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

SMILES c1cc(c(cc1Br)NN=C2C(=[NH+]NC2=N)N)Br

Canonical_SMILES Brc1ccc(c(c1)N/N=C1/C(=[NH]NC1=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)/p+1/fC9H9Br2N6/h12,16-17H,13H2/q+1

InChI_3D 1S/C9H9Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3,14,16H,(H4,12,13,15,17)

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:26nCCCCCCCCCN+NNNNNBrBrHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;s15;s10;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.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;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;

Duplicates CHEMBL5196127_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p7_t0.sdf

Formula	C₉H₉Br₂N₆
MW	361.02
InChIKey	FKXJMZGXGRUCJC-XDGIWJECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	2.6838
PSA	110.14
MR	83.3212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.96347
PM7_Total_Energy_ev	-2778.82604
PM7_Electronic_Energy_ev	-17114.28688
PM7_Dipole_Debye	18.396
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.944
PM7_LUMO_Energy_ev	-5.268
PM7_COSMO_Area_square_ang	275.38
PM7_COSMO_Volue_cubic_ang	294.84
PM7_Electron_Affinity_ev	5.268
PM7_Ionization_Energy_ev	11.944
PM7_Energy_Gap_ev	6.676
PM7_Global_Hardness_ev	3.338
PM7_Global_Softness_ev	0.2995805871779509
PM7_Chemical_Potential_ev	-8.606
PM7_Electronigativity_ev	8.606
PM7_Back_Donation_Energy_ev	-0.8345
PM7_Electrophilicity_ev	11.093953864589574
OPENEYE_Name	(4~{E})-4-[(2,5-dibromophenyl)hydrazono]-5-imino-1~{H}-pyrazol-2-ium-3-amine
SMILES	c1cc(c(cc1Br)NN=C2C(=[NH+]NC2=N)N)Br
Canonical_SMILES	Brc1ccc(c(c1)N/N=C1/C(=[NH]NC1=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)/p+1/fC9H9Br2N6/h12,16-17H,13H2/q+1
InChI_3D	1S/C9H9Br2N6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3,14,16H,(H4,12,13,15,17)
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:26nCCCCCCCCCN+NNNNNBrBrHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;s15;s10;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.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;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;
Duplicates	CHEMBL5196127_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196127_s0_p7_t0.sdf