CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106228_m2_s0_p0_t0 (6543)

Formula C₈H₁₁N₅

MW 177.21

InChIKey YWEPLIUBWXEPFF-PMLOISDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.8579

PSA 100.28

MR 53.4042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.1877

PM7_Total_Energy_ev -2059.95491

PM7_Electronic_Energy_ev -11214.69361

PM7_Dipole_Debye 6.83023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 218.56

PM7_COSMO_Volue_cubic_ang 216.52

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.2625

PM7_Electronigativity_ev 4.2625

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.253368008185539

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

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

Canonical_SMILES NC(=N)N/N=C/c1ccccc1N

InChI 1/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,9H2,(H4,10,11,13)/f/h10,13H,11H2

InChI_3D 1S/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,9H2,(H4,10,11,13)/b12-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,11,9,12,10,13/E:(10,11)/F:m/rA:24nCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;w7;s6;s8;s8s10;s1;s2;s3;s4;s7;s9;s11;s11;s12;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;0,3.0104,0;5.1991,1.9899,0;3.467,1.995,0;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;-.433,3.2604,0;.433,3.2604,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;

Duplicates CHEMBL106228_m2_s0_p0_t0;CHEMBL1179960_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t0.sdf

Formula	C₈H₁₁N₅
MW	177.21
InChIKey	YWEPLIUBWXEPFF-PMLOISDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.8579
PSA	100.28
MR	53.4042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.1877
PM7_Total_Energy_ev	-2059.95491
PM7_Electronic_Energy_ev	-11214.69361
PM7_Dipole_Debye	6.83023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	218.56
PM7_COSMO_Volue_cubic_ang	216.52
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.2625
PM7_Electronigativity_ev	4.2625
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.253368008185539
OPENEYE_Name	1-[(~{E})-(2-aminophenyl)methyleneamino]guanidine
SMILES	c1ccc(c(c1)C=NNC(=N)N)N
Canonical_SMILES	NC(=N)N/N=C/c1ccccc1N
InChI	1/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,9H2,(H4,10,11,13)/f/h10,13H,11H2
InChI_3D	1S/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,9H2,(H4,10,11,13)/b12-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,11,9,12,10,13/E:(10,11)/F:m/rA:24nCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;w7;s6;s8;s8s10;s1;s2;s3;s4;s7;s9;s11;s11;s12;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;0,3.0104,0;5.1991,1.9899,0;3.467,1.995,0;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;-.433,3.2604,0;.433,3.2604,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;
Duplicates	CHEMBL106228_m2_s0_p0_t0;CHEMBL1179960_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t0.sdf