CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104926_m2_s0_p0_t1 (5118)

Formula C₁₀H₁₅N₄O₂

MW 223.25

InChIKey WEZUPIPBOGWOEW-ADOARMMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 2.5637

PSA 95.22

MR 61.3158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.75005

PM7_Total_Energy_ev -2757.12323

PM7_Electronic_Energy_ev -16824.05654

PM7_Dipole_Debye 13.80462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.086

PM7_LUMO_Energy_ev -5.774

PM7_COSMO_Area_square_ang 262.96

PM7_COSMO_Volue_cubic_ang 270.98

PM7_Electron_Affinity_ev 5.774

PM7_Ionization_Energy_ev 11.086

PM7_Energy_Gap_ev 5.312

PM7_Global_Hardness_ev 2.656

PM7_Global_Softness_ev 0.37650602409638556

PM7_Chemical_Potential_ev -8.43

PM7_Electronigativity_ev 8.43

PM7_Back_Donation_Energy_ev -0.664

PM7_Electrophilicity_ev 13.378181475903615

OPENEYE_Name [amino-[(~{E})-(2,5-dimethoxyphenyl)methylazo]methylene]ammonium

SMILES c1cc(c(cc1OC)CN=NC(=[NH2+])N)OC

Canonical_SMILES COc1ccc(cc1C/N=N/C(=[NH2])N)OC

InChI 1/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-5H,6H2,1-2H3,(H3,11,12)/p+1/fC10H15N4O2/h11-12H2/q+1

InChI_3D 1S/C10H15N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-5H,6,11-12H2,1-2H3/b14-13+

AuxInfo 1/1/N:8,9,1,2,3,10,4,5,6,7,13,14,12,11,15,16/E:(11,12)/F:m/E:m/rA:31nCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7;s10w11;s7;d7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.3345,2.4925,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;3.467,1.995,0;2.6025,2.4976,0;5.1991,1.9899,0;4.3375,3.4925,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;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;1.4863,2.4339,0;1.9837,1.5664,0;5.1976,1.4899,0;5.6328,2.2386,0;4.7712,3.7412,0;3.9052,3.7437,0;

Duplicates CHEMBL104926_m2_s0_p0_t1;CHEMBL104926_m2_s0_p7_t1;CHEMBL1179926_s0_p0_t1;CHEMBL1179926_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t1.sdf

Formula	C₁₀H₁₅N₄O₂
MW	223.25
InChIKey	WEZUPIPBOGWOEW-ADOARMMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	2.5637
PSA	95.22
MR	61.3158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.75005
PM7_Total_Energy_ev	-2757.12323
PM7_Electronic_Energy_ev	-16824.05654
PM7_Dipole_Debye	13.80462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.086
PM7_LUMO_Energy_ev	-5.774
PM7_COSMO_Area_square_ang	262.96
PM7_COSMO_Volue_cubic_ang	270.98
PM7_Electron_Affinity_ev	5.774
PM7_Ionization_Energy_ev	11.086
PM7_Energy_Gap_ev	5.312
PM7_Global_Hardness_ev	2.656
PM7_Global_Softness_ev	0.37650602409638556
PM7_Chemical_Potential_ev	-8.43
PM7_Electronigativity_ev	8.43
PM7_Back_Donation_Energy_ev	-0.664
PM7_Electrophilicity_ev	13.378181475903615
OPENEYE_Name	[amino-[(~{E})-(2,5-dimethoxyphenyl)methylazo]methylene]ammonium
SMILES	c1cc(c(cc1OC)CN=NC(=[NH2+])N)OC
Canonical_SMILES	COc1ccc(cc1C/N=N/C(=[NH2])N)OC
InChI	1/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-5H,6H2,1-2H3,(H3,11,12)/p+1/fC10H15N4O2/h11-12H2/q+1
InChI_3D	1S/C10H15N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-5H,6,11-12H2,1-2H3/b14-13+
AuxInfo	1/1/N:8,9,1,2,3,10,4,5,6,7,13,14,12,11,15,16/E:(11,12)/F:m/E:m/rA:31nCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7;s10w11;s7;d7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.3345,2.4925,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;3.467,1.995,0;2.6025,2.4976,0;5.1991,1.9899,0;4.3375,3.4925,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;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;1.4863,2.4339,0;1.9837,1.5664,0;5.1976,1.4899,0;5.6328,2.2386,0;4.7712,3.7412,0;3.9052,3.7437,0;
Duplicates	CHEMBL104926_m2_s0_p0_t1;CHEMBL104926_m2_s0_p7_t1;CHEMBL1179926_s0_p0_t1;CHEMBL1179926_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p0_t1.sdf