CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105756_m2_s0_p0_t0 (5979)

Formula C₁₀H₁₄N₄O

MW 206.25

InChIKey SAXGMFNHXQOZTQ-MAQAOXQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.0932

PSA 83.49

MR 60.2988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.79073

PM7_Total_Energy_ev -2455.05201

PM7_Electronic_Energy_ev -14436.83416

PM7_Dipole_Debye 6.42285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 254.47

PM7_COSMO_Volue_cubic_ang 255.41

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.3296768500486853

OPENEYE_Name 1-[(~{E})-(2-ethoxyphenyl)methyleneamino]guanidine

SMILES c1ccc(c(c1)C=NNC(=N)N)OCC

Canonical_SMILES CCOc1ccccc1/C=N/NC(=N)N

InChI 1/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/f/h11,14H,12H2

InChI_3D 1S/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/b13-7+

AuxInfo 1/1/N:9,10,1,2,3,4,7,5,6,8,11,13,12,14,15/E:(11,12)/F:m/rA:29nCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;w8;w7;s8;s8s12;s6s10;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;-1.7321,4.0104,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;

Duplicates CHEMBL105756_m2_s0_p0_t0;CHEMBL1179954_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t0.sdf

Formula	C₁₀H₁₄N₄O
MW	206.25
InChIKey	SAXGMFNHXQOZTQ-MAQAOXQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.0932
PSA	83.49
MR	60.2988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.79073
PM7_Total_Energy_ev	-2455.05201
PM7_Electronic_Energy_ev	-14436.83416
PM7_Dipole_Debye	6.42285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	254.47
PM7_COSMO_Volue_cubic_ang	255.41
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.3296768500486853
OPENEYE_Name	1-[(~{E})-(2-ethoxyphenyl)methyleneamino]guanidine
SMILES	c1ccc(c(c1)C=NNC(=N)N)OCC
Canonical_SMILES	CCOc1ccccc1/C=N/NC(=N)N
InChI	1/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/f/h11,14H,12H2
InChI_3D	1S/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/b13-7+
AuxInfo	1/1/N:9,10,1,2,3,4,7,5,6,8,11,13,12,14,15/E:(11,12)/F:m/rA:29nCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;w8;w7;s8;s8s12;s6s10;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;-1.7321,4.0104,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;
Duplicates	CHEMBL105756_m2_s0_p0_t0;CHEMBL1179954_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t0.sdf