CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190357_s0_p0_t0 (2532564)

Formula C₉H₁₀N₆O₂

MW 234.22

InChIKey RBEWHGXSQKBVLN-OHYWEWOENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.17

logP 0.3558

PSA 139.11

MR 71.0045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.68007

PM7_Total_Energy_ev -2945.21928

PM7_Electronic_Energy_ev -17757.41604

PM7_Dipole_Debye 4.18849

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.061

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 244.85

PM7_COSMO_Volue_cubic_ang 256.31

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.061

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 2.71816781672647

OPENEYE_Name 2-[(2~{E})-2-(3-amino-5-imino-1~{H}-pyrazol-4-ylidene)hydrazino]benzene-1,3-diol

SMILES c1cc(c(c(c1)O)NN=C2C(=NNC2=N)N)O

Canonical_SMILES N=C1NN=C(/C/1=N/Nc1c(O)cccc1O)N

InChI 1/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,12,16-17H,(H4,10,11,13,14,15)/f/h10,14H,11H2

InChI_3D 1S/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,12,16-17H,(H4,10,11,13,14,15)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,14,11,15,12,10,13,16,17/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/F:1,2,3,5,6,4,7,9,8,11,14,15,12,13,10,16,17/E:(2,3)(4,5)(16,17)/rA:27nCCCCCCCCCNNNNNNOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;s15;s16;s17;/rC:-1.9456,-4.1565,0;-.9506,-4.2565,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-.3618,-3.4482,0;-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;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-.7465,-4.7129,0;-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;.9266,-3.148,0;-2.6769,-1.4569,0;

Duplicates CHEMBL5190357_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t0.sdf

Formula	C₉H₁₀N₆O₂
MW	234.22
InChIKey	RBEWHGXSQKBVLN-OHYWEWOENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.17
logP	0.3558
PSA	139.11
MR	71.0045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.68007
PM7_Total_Energy_ev	-2945.21928
PM7_Electronic_Energy_ev	-17757.41604
PM7_Dipole_Debye	4.18849
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.061
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	244.85
PM7_COSMO_Volue_cubic_ang	256.31
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.061
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	2.71816781672647
OPENEYE_Name	2-[(2~{E})-2-(3-amino-5-imino-1~{H}-pyrazol-4-ylidene)hydrazino]benzene-1,3-diol
SMILES	c1cc(c(c(c1)O)NN=C2C(=NNC2=N)N)O
Canonical_SMILES	N=C1NN=C(/C/1=N/Nc1c(O)cccc1O)N
InChI	1/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,12,16-17H,(H4,10,11,13,14,15)/f/h10,14H,11H2
InChI_3D	1S/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,12,16-17H,(H4,10,11,13,14,15)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,14,11,15,12,10,13,16,17/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/F:1,2,3,5,6,4,7,9,8,11,14,15,12,13,10,16,17/E:(2,3)(4,5)(16,17)/rA:27nCCCCCCCCCNNNNNNOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;s15;s16;s17;/rC:-1.9456,-4.1565,0;-.9506,-4.2565,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-.3618,-3.4482,0;-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;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-.7465,-4.7129,0;-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;.9266,-3.148,0;-2.6769,-1.4569,0;
Duplicates	CHEMBL5190357_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t0.sdf