CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199031_s0_p0_t0 (2541977)

Formula C₉H₉FN₆

MW 220.21

InChIKey HEXGYJPHYGRRER-WMAPURHFNA-N

Entry_Date 2023-10-01

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 2.08

logP 1.0837

PSA 98.65

MR 66.9165

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.18924

PM7_Total_Energy_ev -2806.94438

PM7_Electronic_Energy_ev -15469.92772

PM7_Dipole_Debye 1.41211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 239.16

PM7_COSMO_Volue_cubic_ang 244.72

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 3.224525245633188

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

SMILES c1cc(ccc1NN=C2C(=NNC2=N)N)F

Canonical_SMILES Fc1ccc(cc1)N/N=C1/C(=NNC1=N)N

InChI 1/C9H9FN6/c10-5-1-3-6(4-2-5)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/C9H9FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)

AuxInfo 1/1/N:3,4,1,2,6,5,7,8,9,16,14,11,15,12,10,13/E:(1,2)(3,4)(8,9)(11,12)(15,16)/F:3,4,1,2,6,5,7,9,8,16,11,14,15,12,13,10/E:(1,2)(3,4)/rA:25nCCCCCCCCCNNNNNNFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;-.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;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5199031_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p0_t0.sdf

Formula	C₉H₉FN₆
MW	220.21
InChIKey	HEXGYJPHYGRRER-WMAPURHFNA-N
Entry_Date	2023-10-01
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	2.08
logP	1.0837
PSA	98.65
MR	66.9165
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.18924
PM7_Total_Energy_ev	-2806.94438
PM7_Electronic_Energy_ev	-15469.92772
PM7_Dipole_Debye	1.41211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	239.16
PM7_COSMO_Volue_cubic_ang	244.72
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	3.224525245633188
OPENEYE_Name	(4~{E})-4-[(4-fluorophenyl)hydrazono]-5-imino-1~{H}-pyrazol-3-amine
SMILES	c1cc(ccc1NN=C2C(=NNC2=N)N)F
Canonical_SMILES	Fc1ccc(cc1)N/N=C1/C(=NNC1=N)N
InChI	1/C9H9FN6/c10-5-1-3-6(4-2-5)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/C9H9FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)
AuxInfo	1/1/N:3,4,1,2,6,5,7,8,9,16,14,11,15,12,10,13/E:(1,2)(3,4)(8,9)(11,12)(15,16)/F:3,4,1,2,6,5,7,9,8,16,11,14,15,12,13,10/E:(1,2)(3,4)/rA:25nCCCCCCCCCNNNNNNFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;-.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;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5199031_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p0_t0.sdf