CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189125_s0_p7_t0 (2531171)

Formula C₉H₁₀BrN₆

MW 282.12

InChIKey ZUAKKGRBCCBNST-ZNNWQTLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 16

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 2.74

logP 1.9213

PSA 110.14

MR 75.6212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 295.91664

PM7_Total_Energy_ev -2569.98925

PM7_Electronic_Energy_ev -15619.71624

PM7_Dipole_Debye 15.68749

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -5.163

PM7_COSMO_Area_square_ang 250.71

PM7_COSMO_Volue_cubic_ang 265.61

PM7_Electron_Affinity_ev 5.163

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 6.839

PM7_Global_Hardness_ev 3.4195

PM7_Global_Softness_ev 0.29244041526538966

PM7_Chemical_Potential_ev -8.5825

PM7_Electronigativity_ev 8.5825

PM7_Back_Donation_Energy_ev -0.854875

PM7_Electrophilicity_ev 10.770479053955256

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

SMILES c1ccc(c(c1)NN=C2C(=[NH+]NC2=N)N)Br

Canonical_SMILES N=C1N[NH]=C(/C/1=N/Nc1ccccc1Br)N

InChI 1/C9H9BrN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)/p+1/fC9H10BrN6/h11,15-16H,12H2/q+1

InChI_3D 1S/C9H10BrN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13,15H,(H4,11,12,14,16)

AuxInfo 1/1/N:2,1,4,3,6,5,7,8,9,16,14,11,15,12,10,13/E:(8,9)(11,12)(15,16)/F:2,1,4,3,6,5,7,9,8,16,11,14,15,12,13,10/rA:26nCCCCCCCCCN+NNNNNBrHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;s10;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-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;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-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 CHEMBL5189125_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189125_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189125_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189125_s0_p7_t0.sdf

Formula	C₉H₁₀BrN₆
MW	282.12
InChIKey	ZUAKKGRBCCBNST-ZNNWQTLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	16
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	2.74
logP	1.9213
PSA	110.14
MR	75.6212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	295.91664
PM7_Total_Energy_ev	-2569.98925
PM7_Electronic_Energy_ev	-15619.71624
PM7_Dipole_Debye	15.68749
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-5.163
PM7_COSMO_Area_square_ang	250.71
PM7_COSMO_Volue_cubic_ang	265.61
PM7_Electron_Affinity_ev	5.163
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	6.839
PM7_Global_Hardness_ev	3.4195
PM7_Global_Softness_ev	0.29244041526538966
PM7_Chemical_Potential_ev	-8.5825
PM7_Electronigativity_ev	8.5825
PM7_Back_Donation_Energy_ev	-0.854875
PM7_Electrophilicity_ev	10.770479053955256
OPENEYE_Name	(4~{E})-4-[(2-bromophenyl)hydrazono]-5-imino-1~{H}-pyrazol-2-ium-3-amine
SMILES	c1ccc(c(c1)NN=C2C(=[NH+]NC2=N)N)Br
Canonical_SMILES	N=C1N[NH]=C(/C/1=N/Nc1ccccc1Br)N
InChI	1/C9H9BrN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)/p+1/fC9H10BrN6/h11,15-16H,12H2/q+1
InChI_3D	1S/C9H10BrN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13,15H,(H4,11,12,14,16)
AuxInfo	1/1/N:2,1,4,3,6,5,7,8,9,16,14,11,15,12,10,13/E:(8,9)(11,12)(15,16)/F:2,1,4,3,6,5,7,9,8,16,11,14,15,12,13,10/rA:26nCCCCCCCCCN+NNNNNBrHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;s10;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-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;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-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	CHEMBL5189125_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189125_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189125_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189125_s0_p7_t0.sdf