CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105616_m2_s0_p0_t0 (5817)

Formula C₈H₁₀N₄O

MW 178.19

InChIKey RRWSDYNYJQHNKL-BHIIHEBENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.4001

PSA 94.49

MR 51.0228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.16211

PM7_Total_Energy_ev -2155.53091

PM7_Electronic_Energy_ev -11324.79209

PM7_Dipole_Debye 5.17852

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 215.28

PM7_COSMO_Volue_cubic_ang 212.48

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.5017265178245527

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

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

Canonical_SMILES NC(=N)N/N=C/c1ccccc1O

InChI 1/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,13H,(H4,9,10,12)/f/h9,12H,10H2

InChI_3D 1S/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,13H,(H4,9,10,12)/b11-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,11,10,12,13/E:(9,10)/F:m/rA:23nCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;s13;/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;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;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;-.433,3.2604,0;

Duplicates CHEMBL105616_m2_s0_p0_t0;CHEMBL1179951_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t0.sdf

Formula	C₈H₁₀N₄O
MW	178.19
InChIKey	RRWSDYNYJQHNKL-BHIIHEBENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.4001
PSA	94.49
MR	51.0228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.16211
PM7_Total_Energy_ev	-2155.53091
PM7_Electronic_Energy_ev	-11324.79209
PM7_Dipole_Debye	5.17852
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	215.28
PM7_COSMO_Volue_cubic_ang	212.48
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.5017265178245527
OPENEYE_Name	1-[(~{E})-(2-hydroxyphenyl)methyleneamino]guanidine
SMILES	c1ccc(c(c1)C=NNC(=N)N)O
Canonical_SMILES	NC(=N)N/N=C/c1ccccc1O
InChI	1/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,13H,(H4,9,10,12)/f/h9,12H,10H2
InChI_3D	1S/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,13H,(H4,9,10,12)/b11-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,11,10,12,13/E:(9,10)/F:m/rA:23nCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;s13;/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;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;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;-.433,3.2604,0;
Duplicates	CHEMBL105616_m2_s0_p0_t0;CHEMBL1179951_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t0.sdf