CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190122_m2_s0_p0 (2532296)

Formula C₁₂H₁₂N₄O₃

MW 260.25

InChIKey UVCYERKWLWZCJV-LOSBXOPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.3806

PSA 114.23

MR 68.4733

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.64537

PM7_Total_Energy_ev -3263.72228

PM7_Electronic_Energy_ev -19849.79566

PM7_Dipole_Debye 5.79896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 284

PM7_COSMO_Volue_cubic_ang 291.9

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.8692720876380475

OPENEYE_Name (5-methylisoxazol-3-yl) 4-guanidinobenzoate

SMILES c1cc(ccc1C(=O)Oc2cc(on2)C)NC(=N)N

Canonical_SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1noc(c1)C

InChI 1/C12H12N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6H,1H3,(H4,13,14,15)/f/h13,15H,14H2

InChI_3D 1S/C12H12N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6H,1H3,(H4,13,14,15)

AuxInfo 1/1/N:12,1,2,3,4,5,8,6,7,9,10,11,14,15,16,13,17,19,18/E:(2,3)(4,5)(13,14)/F:m/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s8;d9;w11;s11;s7s11;d10;s8s13;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s15;s16;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;3.1698,-1.5161,0;4.3495,-3.144,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;5.9309,-3.8504,0;-1.2577,1.2604,0;1.3133,.9518,0;6.3388,-2.9373,0;6.5177,-4.6601,0;4.9363,-3.9537,0;2.9908,.2067,0;.5008,1.5426,0;1.5883,-.8097,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.8361,-2.8857,0;7.0151,-4.6085,0;6.3138,-5.1166,0;4.7324,-4.4102,0;

Duplicates CHEMBL5190122_m2_s0_p0;CHEMBL5222104_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p0.sdf

Formula	C₁₂H₁₂N₄O₃
MW	260.25
InChIKey	UVCYERKWLWZCJV-LOSBXOPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.3806
PSA	114.23
MR	68.4733
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.64537
PM7_Total_Energy_ev	-3263.72228
PM7_Electronic_Energy_ev	-19849.79566
PM7_Dipole_Debye	5.79896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	284
PM7_COSMO_Volue_cubic_ang	291.9
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.8692720876380475
OPENEYE_Name	(5-methylisoxazol-3-yl) 4-guanidinobenzoate
SMILES	c1cc(ccc1C(=O)Oc2cc(on2)C)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ccc(cc1)C(=O)Oc1noc(c1)C
InChI	1/C12H12N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6H,1H3,(H4,13,14,15)/f/h13,15H,14H2
InChI_3D	1S/C12H12N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6H,1H3,(H4,13,14,15)
AuxInfo	1/1/N:12,1,2,3,4,5,8,6,7,9,10,11,14,15,16,13,17,19,18/E:(2,3)(4,5)(13,14)/F:m/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s8;d9;w11;s11;s7s11;d10;s8s13;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s15;s16;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;3.1698,-1.5161,0;4.3495,-3.144,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;5.9309,-3.8504,0;-1.2577,1.2604,0;1.3133,.9518,0;6.3388,-2.9373,0;6.5177,-4.6601,0;4.9363,-3.9537,0;2.9908,.2067,0;.5008,1.5426,0;1.5883,-.8097,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.8361,-2.8857,0;7.0151,-4.6085,0;6.3138,-5.1166,0;4.7324,-4.4102,0;
Duplicates	CHEMBL5190122_m2_s0_p0;CHEMBL5222104_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p0.sdf