CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194235_s0_p0_t0 (2536829)

Formula C₉H₉IN₆

MW 328.12

InChIKey HQKMQGQZNJRPTK-WMAPURHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

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 3.05

logP 1.5492

PSA 98.65

MR 79.6755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.18224

PM7_Total_Energy_ev -2564.46826

PM7_Electronic_Energy_ev -15223.35749

PM7_Dipole_Debye 2.54928

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 255.18

PM7_COSMO_Volue_cubic_ang 273.16

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 3.159923045154185

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

SMILES c1ccc(c(c1)NN=C2C(=NNC2=N)N)I

Canonical_SMILES N=C1NN=C(/C/1=N/Nc1ccccc1I)N

InChI 1/C9H9IN6/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)/f/h11,15H,12H2

InChI_3D 1S/C9H9IN6/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)

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:25nCCCCCCCCCNNNNNNIHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;/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;;-.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;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5194235_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t0.sdf

Formula	C₉H₉IN₆
MW	328.12
InChIKey	HQKMQGQZNJRPTK-WMAPURHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
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	3.05
logP	1.5492
PSA	98.65
MR	79.6755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.18224
PM7_Total_Energy_ev	-2564.46826
PM7_Electronic_Energy_ev	-15223.35749
PM7_Dipole_Debye	2.54928
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	255.18
PM7_COSMO_Volue_cubic_ang	273.16
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	3.159923045154185
OPENEYE_Name	(4~{E})-5-imino-4-[(2-iodophenyl)hydrazono]-1~{H}-pyrazol-3-amine
SMILES	c1ccc(c(c1)NN=C2C(=NNC2=N)N)I
Canonical_SMILES	N=C1NN=C(/C/1=N/Nc1ccccc1I)N
InChI	1/C9H9IN6/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)/f/h11,15H,12H2
InChI_3D	1S/C9H9IN6/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)
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:25nCCCCCCCCCNNNNNNIHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;/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;;-.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;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5194235_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t0.sdf