CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105703_m2_s0_p0_t0 (5917)

Formula C₁₀H₁₄N₄O₂

MW 222.25

InChIKey ZKSKAADKXARYJR-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 17.80645

PM7_Total_Energy_ev -2749.97707

PM7_Electronic_Energy_ev -16255.41604

PM7_Dipole_Debye 7.38875

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.298

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 264.24

PM7_COSMO_Volue_cubic_ang 267.44

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.298

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.2045

PM7_Electronigativity_ev 4.2045

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.159254946866984

OPENEYE_Name 1-[(~{E})-(2,4-dimethoxyphenyl)methyleneamino]guanidine

SMILES c1cc(cc(c1C=NNC(=N)N)OC)OC

Canonical_SMILES COc1cc(OC)ccc1/C=N/NC(=N)N

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

InChI_3D 1S/C10H14N4O2/c1-15-8-4-3-7(9(5-8)16-2)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;;s1;s2d3;s3d4;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3316,1.4925,0;1.7313,-1.0038,0;.866,3.5104,0;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1991,1.9899,0;-3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.8949,.2438,0;-5.6314,1.7386,0;-5.2006,2.4899,0;-3.4685,2.495,0;

Duplicates CHEMBL105703_m2_s0_p0_t0;CHEMBL1179952_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p0_t0.sdf

Formula	C₁₀H₁₄N₄O₂
MW	222.25
InChIKey	ZKSKAADKXARYJR-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	17.80645
PM7_Total_Energy_ev	-2749.97707
PM7_Electronic_Energy_ev	-16255.41604
PM7_Dipole_Debye	7.38875
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.298
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	264.24
PM7_COSMO_Volue_cubic_ang	267.44
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.298
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.2045
PM7_Electronigativity_ev	4.2045
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.159254946866984
OPENEYE_Name	1-[(~{E})-(2,4-dimethoxyphenyl)methyleneamino]guanidine
SMILES	c1cc(cc(c1C=NNC(=N)N)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1/C=N/NC(=N)N
InChI	1/C10H14N4O2/c1-15-8-4-3-7(9(5-8)16-2)6-13-14-10(11)12/h3-6H,1-2H3,(H4,11,12,14)/f/h11,14H,12H2
InChI_3D	1S/C10H14N4O2/c1-15-8-4-3-7(9(5-8)16-2)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;;s1;s2d3;s3d4;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3316,1.4925,0;1.7313,-1.0038,0;.866,3.5104,0;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1991,1.9899,0;-3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.8949,.2438,0;-5.6314,1.7386,0;-5.2006,2.4899,0;-3.4685,2.495,0;
Duplicates	CHEMBL105703_m2_s0_p0_t0;CHEMBL1179952_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p0_t0.sdf