CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199031_s0_p7_t0 (2541978)

Formula C₉H₁₀FN₆

MW 221.22

InChIKey HEXGYJPHYGRRER-ZQNGKNKWNA-O

Entry_Date 2023-10-01

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 2.08

logP 1.2979

PSA 110.14

MR 67.8792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.6037

PM7_Total_Energy_ev -2813.26587

PM7_Electronic_Energy_ev -15797.3768

PM7_Dipole_Debye 14.77897

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.123

PM7_LUMO_Energy_ev -5.227

PM7_COSMO_Area_square_ang 240.41

PM7_COSMO_Volue_cubic_ang 246.05

PM7_Electron_Affinity_ev 5.227

PM7_Ionization_Energy_ev 12.123

PM7_Energy_Gap_ev 6.896

PM7_Global_Hardness_ev 3.448

PM7_Global_Softness_ev 0.2900232018561485

PM7_Chemical_Potential_ev -8.675

PM7_Electronigativity_ev 8.675

PM7_Back_Donation_Energy_ev -0.862

PM7_Electrophilicity_ev 10.912938660092808

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

SMILES c1cc(ccc1NN=C2C(=[NH+]NC2=N)N)F

Canonical_SMILES Fc1ccc(cc1)N/N=C1/C(=[NH]NC1=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)/p+1/fC9H10FN6/h11,15-16H,12H2/q+1

InChI_3D 1S/C9H10FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,13,15H,(H4,11,12,14,16)

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:26nCCCCCCCCCN+NNNNNFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;s10;/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;;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;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-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 CHEMBL5199031_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p7_t0.sdf

Formula	C₉H₁₀FN₆
MW	221.22
InChIKey	HEXGYJPHYGRRER-ZQNGKNKWNA-O
Entry_Date	2023-10-01
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	2.08
logP	1.2979
PSA	110.14
MR	67.8792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.6037
PM7_Total_Energy_ev	-2813.26587
PM7_Electronic_Energy_ev	-15797.3768
PM7_Dipole_Debye	14.77897
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.123
PM7_LUMO_Energy_ev	-5.227
PM7_COSMO_Area_square_ang	240.41
PM7_COSMO_Volue_cubic_ang	246.05
PM7_Electron_Affinity_ev	5.227
PM7_Ionization_Energy_ev	12.123
PM7_Energy_Gap_ev	6.896
PM7_Global_Hardness_ev	3.448
PM7_Global_Softness_ev	0.2900232018561485
PM7_Chemical_Potential_ev	-8.675
PM7_Electronigativity_ev	8.675
PM7_Back_Donation_Energy_ev	-0.862
PM7_Electrophilicity_ev	10.912938660092808
OPENEYE_Name	(4~{E})-4-[(4-fluorophenyl)hydrazono]-5-imino-1~{H}-pyrazol-2-ium-3-amine
SMILES	c1cc(ccc1NN=C2C(=[NH+]NC2=N)N)F
Canonical_SMILES	Fc1ccc(cc1)N/N=C1/C(=[NH]NC1=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)/p+1/fC9H10FN6/h11,15-16H,12H2/q+1
InChI_3D	1S/C9H10FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,13,15H,(H4,11,12,14,16)
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:26nCCCCCCCCCN+NNNNNFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d8;w9;w7;s9s10;s8;s5s12;s6;s1;s2;s3;s4;s11;s13;s14;s14;s15;s10;/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;;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;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-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	CHEMBL5199031_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199031_s0_p7_t0.sdf