CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106177_m2_s0_p0_t0 (6484)

Formula C₈H₉N₅O₂

MW 207.19

InChIKey JHQBXISEDNTZOP-BHIIHEBENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 2.0173

PSA 123.92

MR 56.2413

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.98932

PM7_Total_Energy_ev -2620.58686

PM7_Electronic_Energy_ev -14111.08478

PM7_Dipole_Debye 10.11541

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 234.74

PM7_COSMO_Volue_cubic_ang 233.51

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 3.750097166902223

OPENEYE_Name 1-[(~{E})-(3-nitrophenyl)methyleneamino]guanidine

SMILES c1cc(cc(c1)[N+](=O)[O-])C=NNC(=N)N

Canonical_SMILES NC(=N)N/N=C/c1cccc(c1)[N](=O)O

InChI 1/C8H9N5O2/c9-8(10)12-11-5-6-2-1-3-7(4-6)13(14)15/h1-5H,(H4,9,10,12)/f/h9,12H,10H2

InChI_3D 1S/C8H10N5O2/c9-8(10)12-11-5-6-2-1-3-7(4-6)13(14)15/h1-5H,(H,14,15)(H4,9,10,12)/b11-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,11,10,12,13,14,15/E:(9,10)(14,15)/F:m/E:(14,15)/CRV:13.5/rA:24nCCCCCCCCNNNNN+O-OHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;w8;w7;s8;s8s10;s6;s13;d13;s1;s2;s3;s4;s7;s9;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5952,-2.505,0;1.7284,-3.0038,0;1.7313,-1.0038,0;3.4605,-3.0063,0;2.5966,-1.505,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.2958,-2.7531,0;3.4598,-3.5063,0;3.8939,-2.7569,0;3.03,-1.2556,0;

Duplicates CHEMBL106177_m2_s0_p0_t0;CHEMBL1626710_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t0.sdf

Formula	C₈H₉N₅O₂
MW	207.19
InChIKey	JHQBXISEDNTZOP-BHIIHEBENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	2.0173
PSA	123.92
MR	56.2413
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.98932
PM7_Total_Energy_ev	-2620.58686
PM7_Electronic_Energy_ev	-14111.08478
PM7_Dipole_Debye	10.11541
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	234.74
PM7_COSMO_Volue_cubic_ang	233.51
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	3.750097166902223
OPENEYE_Name	1-[(~{E})-(3-nitrophenyl)methyleneamino]guanidine
SMILES	c1cc(cc(c1)[N+](=O)[O-])C=NNC(=N)N
Canonical_SMILES	NC(=N)N/N=C/c1cccc(c1)[N](=O)O
InChI	1/C8H9N5O2/c9-8(10)12-11-5-6-2-1-3-7(4-6)13(14)15/h1-5H,(H4,9,10,12)/f/h9,12H,10H2
InChI_3D	1S/C8H10N5O2/c9-8(10)12-11-5-6-2-1-3-7(4-6)13(14)15/h1-5H,(H,14,15)(H4,9,10,12)/b11-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,11,10,12,13,14,15/E:(9,10)(14,15)/F:m/E:(14,15)/CRV:13.5/rA:24nCCCCCCCCNNNNN+O-OHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;w8;w7;s8;s8s10;s6;s13;d13;s1;s2;s3;s4;s7;s9;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5952,-2.505,0;1.7284,-3.0038,0;1.7313,-1.0038,0;3.4605,-3.0063,0;2.5966,-1.505,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.2958,-2.7531,0;3.4598,-3.5063,0;3.8939,-2.7569,0;3.03,-1.2556,0;
Duplicates	CHEMBL106177_m2_s0_p0_t0;CHEMBL1626710_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t0.sdf