CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106177_m2_s0_p0_t1 (6485)

Formula C₈H₁₀N₅O₂

MW 208.2

InChIKey JHQBXISEDNTZOP-QYGUCDCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.3401

PSA 122.25

MR 58.7845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.15577

PM7_Total_Energy_ev -2628.40565

PM7_Electronic_Energy_ev -14405.32739

PM7_Dipole_Debye 18.74812

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.185

PM7_LUMO_Energy_ev -4.907

PM7_COSMO_Area_square_ang 237.43

PM7_COSMO_Volue_cubic_ang 237.5

PM7_Electron_Affinity_ev 4.907

PM7_Ionization_Energy_ev 13.185

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -9.046

PM7_Electronigativity_ev 9.046

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 9.88525199323508

OPENEYE_Name [amino-[(2~{E})-2-[(3-nitrophenyl)methylene]hydrazino]methylene]ammonium

SMILES c1cc(cc(c1)N(=O)=O)C=NNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC8H10N5O2/h12H,9-10H2/q+1

InChI_3D 1S/C8H10N5O2/c9-8(10)12-11-5-6-2-1-3-7(4-6)13(14)15/h1-5,12H,9-10H2/b11-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,10,13,9,11,12,14,15/E:(9,10)(14,15)/F:m/E:m/CRV:13.5/rA:25nCCCCCCCCNNNNN+OOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;w7;s8;s8s9;s6;d8;d12;d12;s1;s2;s3;s4;s7;s10;s10;s11;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;2.5995,.495,0;5.1969,-.0088,0;3.4648,-.0063,0;0,3.0104,0;4.333,1.4925,0;-.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;1.7321,-.5038,0;5.1962,-.5088,0;5.6303,.2406,0;3.4641,-.5063,0;3.9004,1.7431,0;4.7664,1.7418,0;

Duplicates CHEMBL106177_m2_s0_p0_t1;CHEMBL106177_m2_s0_p7_t0;CHEMBL106177_m2_s0_p7_t1;CHEMBL1626710_s0_p0_t1;CHEMBL1626710_s0_p7_t0;CHEMBL1626710_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t1.sdf

Formula	C₈H₁₀N₅O₂
MW	208.2
InChIKey	JHQBXISEDNTZOP-QYGUCDCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.3401
PSA	122.25
MR	58.7845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.15577
PM7_Total_Energy_ev	-2628.40565
PM7_Electronic_Energy_ev	-14405.32739
PM7_Dipole_Debye	18.74812
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.185
PM7_LUMO_Energy_ev	-4.907
PM7_COSMO_Area_square_ang	237.43
PM7_COSMO_Volue_cubic_ang	237.5
PM7_Electron_Affinity_ev	4.907
PM7_Ionization_Energy_ev	13.185
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-9.046
PM7_Electronigativity_ev	9.046
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	9.88525199323508
OPENEYE_Name	[amino-[(2~{E})-2-[(3-nitrophenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1cc(cc(c1)N(=O)=O)C=NNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC8H10N5O2/h12H,9-10H2/q+1
InChI_3D	1S/C8H10N5O2/c9-8(10)12-11-5-6-2-1-3-7(4-6)13(14)15/h1-5,12H,9-10H2/b11-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,10,13,9,11,12,14,15/E:(9,10)(14,15)/F:m/E:m/CRV:13.5/rA:25nCCCCCCCCNNNNN+OOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;w7;s8;s8s9;s6;d8;d12;d12;s1;s2;s3;s4;s7;s10;s10;s11;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;2.5995,.495,0;5.1969,-.0088,0;3.4648,-.0063,0;0,3.0104,0;4.333,1.4925,0;-.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;1.7321,-.5038,0;5.1962,-.5088,0;5.6303,.2406,0;3.4641,-.5063,0;3.9004,1.7431,0;4.7664,1.7418,0;
Duplicates	CHEMBL106177_m2_s0_p0_t1;CHEMBL106177_m2_s0_p7_t0;CHEMBL106177_m2_s0_p7_t1;CHEMBL1626710_s0_p0_t1;CHEMBL1626710_s0_p7_t0;CHEMBL1626710_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106177_m2_s0_p0_t1.sdf