CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104926_m2_s0_p0_t0 (5117)

Formula C₁₀H₁₄N₄O₂

MW 222.25

InChIKey ZRMZJXYTEHKENW-MAQAOXQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.7117

PSA 92.72

MR 61.9838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.11965

PM7_Total_Energy_ev -2749.79581

PM7_Electronic_Energy_ev -16281.52167

PM7_Dipole_Debye 5.88179

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 263.72

PM7_COSMO_Volue_cubic_ang 266.58

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.3683637619286793

OPENEYE_Name 1-[(~{E})-(2,5-dimethoxyphenyl)methyleneamino]guanidine

SMILES c1cc(c(cc1OC)C=NNC(=N)N)OC

Canonical_SMILES COc1ccc(cc1/C=N/NC(=N)N)OC

InChI 1/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6H,1-2H3,(H4,11,12,14)/f/h11,14H,12H2

InChI_3D 1S/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6H,1-2H3,(H4,11,12,14)/b13-6+

AuxInfo 1/1/N:9,10,1,2,3,7,4,5,6,8,11,13,12,14,15,16/E:(11,12)/F:m/rA:30nCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;w8;w7;s8;s8s12;s5s9;s6s10;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;.866,-1.5,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;

Duplicates CHEMBL104926_m2_s0_p0_t0;CHEMBL1179926_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t0.sdf

Formula	C₁₀H₁₄N₄O₂
MW	222.25
InChIKey	ZRMZJXYTEHKENW-MAQAOXQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.7117
PSA	92.72
MR	61.9838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.11965
PM7_Total_Energy_ev	-2749.79581
PM7_Electronic_Energy_ev	-16281.52167
PM7_Dipole_Debye	5.88179
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	263.72
PM7_COSMO_Volue_cubic_ang	266.58
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.3683637619286793
OPENEYE_Name	1-[(~{E})-(2,5-dimethoxyphenyl)methyleneamino]guanidine
SMILES	c1cc(c(cc1OC)C=NNC(=N)N)OC
Canonical_SMILES	COc1ccc(cc1/C=N/NC(=N)N)OC
InChI	1/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6H,1-2H3,(H4,11,12,14)/f/h11,14H,12H2
InChI_3D	1S/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6H,1-2H3,(H4,11,12,14)/b13-6+
AuxInfo	1/1/N:9,10,1,2,3,7,4,5,6,8,11,13,12,14,15,16/E:(11,12)/F:m/rA:30nCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;w8;w7;s8;s8s12;s5s9;s6s10;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;.866,-1.5,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;
Duplicates	CHEMBL104926_m2_s0_p0_t0;CHEMBL1179926_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t0.sdf