CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194235_s0_p0_t1 (2536830)

Formula C₉H₉IN₆

MW 328.12

InChIKey WZGFAGMHNYBWCR-LMJMLDNBNA-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 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.7565

PSA 105.44

MR 70.7315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.08085

PM7_Total_Energy_ev -2564.73368

PM7_Electronic_Energy_ev -15304.86722

PM7_Dipole_Debye 1.29159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 255.13

PM7_COSMO_Volue_cubic_ang 272.3

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.4729182765632944

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

SMILES c1ccc(c(c1)N=Nc2c(n[nH]c2N)N)I

Canonical_SMILES Ic1ccccc1/N=N/c1c(N)n[nH]c1N

InChI 1/C9H9IN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,(H5,11,12,15,16)/f/h15H,11-12H2

InChI_3D 1S/C9H9IN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,(H5,11,12,15,16)/b14-13+

AuxInfo 1/1/N:2,1,4,3,7,5,6,8,9,16,14,15,11,12,10,13/E:(8,9)(11,12)(15,16)/F:2,1,4,3,7,5,6,9,8,16,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNIHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;s5;s6w11;s9s10;s8;s9;s7;s1;s2;s3;s4;s13;s14;s14;s15;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;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5194235_s0_p0_t1;CHEMBL5194235_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t1.sdf

Formula	C₉H₉IN₆
MW	328.12
InChIKey	WZGFAGMHNYBWCR-LMJMLDNBNA-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	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.7565
PSA	105.44
MR	70.7315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.08085
PM7_Total_Energy_ev	-2564.73368
PM7_Electronic_Energy_ev	-15304.86722
PM7_Dipole_Debye	1.29159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	255.13
PM7_COSMO_Volue_cubic_ang	272.3
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.4729182765632944
OPENEYE_Name	4-[(~{E})-(2-iodophenyl)azo]-1~{H}-pyrazole-3,5-diamine
SMILES	c1ccc(c(c1)N=Nc2c(n[nH]c2N)N)I
Canonical_SMILES	Ic1ccccc1/N=N/c1c(N)n[nH]c1N
InChI	1/C9H9IN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,(H5,11,12,15,16)/f/h15H,11-12H2
InChI_3D	1S/C9H9IN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,(H5,11,12,15,16)/b14-13+
AuxInfo	1/1/N:2,1,4,3,7,5,6,8,9,16,14,15,11,12,10,13/E:(8,9)(11,12)(15,16)/F:2,1,4,3,7,5,6,9,8,16,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNIHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;s5;s6w11;s9s10;s8;s9;s7;s1;s2;s3;s4;s13;s14;s14;s15;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;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5194235_s0_p0_t1;CHEMBL5194235_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194235_s0_p0_t1.sdf