CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190357_s0_p7_t0 (2532566)

Formula C₉H₁₁N₆O₂

MW 235.23

InChIKey RBEWHGXSQKBVLN-GPLIMLRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.17

logP 0.57

PSA 150.6

MR 71.9672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.93345

PM7_Total_Energy_ev -2951.92581

PM7_Electronic_Energy_ev -18126.04303

PM7_Dipole_Debye 8.75905

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.801

PM7_LUMO_Energy_ev -4.688

PM7_COSMO_Area_square_ang 245.41

PM7_COSMO_Volue_cubic_ang 257.18

PM7_Electron_Affinity_ev 4.688

PM7_Ionization_Energy_ev 11.801

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -8.2445

PM7_Electronigativity_ev 8.2445

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 9.555993286939406

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

SMILES c1cc(c(c(c1)O)NN=C2C(=[NH+]NC2=N)N)O

Canonical_SMILES N=C1N[NH]=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)/p+1/fC9H11N6O2/h10,14-15H,11H2/q+1

InChI_3D 1S/C9H11N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,12,14,16-17H,(H4,10,11,13,15)

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:28nCCCCCCCCCN+NNNNNOOHHHHHHHHHHH/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;s10;/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;;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;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-.7465,-4.7129,0;-2.8535,-3.1889,0;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;.9266,-3.148,0;-2.6769,-1.4569,0;1.789,1.1056,0;

Duplicates CHEMBL5190357_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p7_t0.sdf

Formula	C₉H₁₁N₆O₂
MW	235.23
InChIKey	RBEWHGXSQKBVLN-GPLIMLRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.17
logP	0.57
PSA	150.6
MR	71.9672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.93345
PM7_Total_Energy_ev	-2951.92581
PM7_Electronic_Energy_ev	-18126.04303
PM7_Dipole_Debye	8.75905
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.801
PM7_LUMO_Energy_ev	-4.688
PM7_COSMO_Area_square_ang	245.41
PM7_COSMO_Volue_cubic_ang	257.18
PM7_Electron_Affinity_ev	4.688
PM7_Ionization_Energy_ev	11.801
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-8.2445
PM7_Electronigativity_ev	8.2445
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	9.555993286939406
OPENEYE_Name	2-[(2~{E})-2-(3-amino-5-imino-1~{H}-pyrazol-2-ium-4-ylidene)hydrazino]benzene-1,3-diol
SMILES	c1cc(c(c(c1)O)NN=C2C(=[NH+]NC2=N)N)O
Canonical_SMILES	N=C1N[NH]=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)/p+1/fC9H11N6O2/h10,14-15H,11H2/q+1
InChI_3D	1S/C9H11N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,12,14,16-17H,(H4,10,11,13,15)
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:28nCCCCCCCCCN+NNNNNOOHHHHHHHHHHH/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;s10;/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;;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;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-.7465,-4.7129,0;-2.8535,-3.1889,0;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;.9266,-3.148,0;-2.6769,-1.4569,0;1.789,1.1056,0;
Duplicates	CHEMBL5190357_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p7_t0.sdf