CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105911_m2_s0_p0_t1 (6169)

Formula C₈H₁₀N₅O₂

MW 208.2

InChIKey ZKOHXVBRQIYRIJ-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 219.85498

PM7_Total_Energy_ev -2628.29597

PM7_Electronic_Energy_ev -14670.4637

PM7_Dipole_Debye 15.18964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.176

PM7_LUMO_Energy_ev -4.905

PM7_COSMO_Area_square_ang 233.99

PM7_COSMO_Volue_cubic_ang 236.83

PM7_Electron_Affinity_ev 4.905

PM7_Ionization_Energy_ev 13.176

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -9.0405

PM7_Electronigativity_ev 9.0405

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 9.881591131664853

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

SMILES c1ccc(c(c1)C=NNC(=[NH2+])N)N(=O)=O

Canonical_SMILES NC(=[NH2])N/N=C/c1ccccc1N(=O)=O

InChI 1/C8H9N5O2/c9-8(10)12-11-5-6-3-1-2-4-7(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)12-11-5-6-3-1-2-4-7(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;s2;d3;d4s5;s5;;w7;s8;s8s9;s6;d8;d12;d12;s1;s2;s3;s4;s7;s10;s10;s11;s13;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;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;4.3286,.4925,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;3.8949,.2438,0;4.7609,.2412,0;

Duplicates CHEMBL105911_m2_s0_p0_t1;CHEMBL105911_m2_s0_p7_t0;CHEMBL105911_m2_s0_p7_t1;CHEMBL1626593_s0_p0_t1;CHEMBL1626593_s0_p7_t0;CHEMBL1626593_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105911_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105911_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105911_m2_s0_p0_t1.sdf

Formula	C₈H₁₀N₅O₂
MW	208.2
InChIKey	ZKOHXVBRQIYRIJ-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	219.85498
PM7_Total_Energy_ev	-2628.29597
PM7_Electronic_Energy_ev	-14670.4637
PM7_Dipole_Debye	15.18964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.176
PM7_LUMO_Energy_ev	-4.905
PM7_COSMO_Area_square_ang	233.99
PM7_COSMO_Volue_cubic_ang	236.83
PM7_Electron_Affinity_ev	4.905
PM7_Ionization_Energy_ev	13.176
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-9.0405
PM7_Electronigativity_ev	9.0405
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	9.881591131664853
OPENEYE_Name	[amino-[(2~{E})-2-[(2-nitrophenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1ccc(c(c1)C=NNC(=[NH2+])N)N(=O)=O
Canonical_SMILES	NC(=[NH2])N/N=C/c1ccccc1N(=O)=O
InChI	1/C8H9N5O2/c9-8(10)12-11-5-6-3-1-2-4-7(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)12-11-5-6-3-1-2-4-7(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;s2;d3;d4s5;s5;;w7;s8;s8s9;s6;d8;d12;d12;s1;s2;s3;s4;s7;s10;s10;s11;s13;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;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;4.3286,.4925,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;3.8949,.2438,0;4.7609,.2412,0;
Duplicates	CHEMBL105911_m2_s0_p0_t1;CHEMBL105911_m2_s0_p7_t0;CHEMBL105911_m2_s0_p7_t1;CHEMBL1626593_s0_p0_t1;CHEMBL1626593_s0_p7_t0;CHEMBL1626593_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105911_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105911_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105911_m2_s0_p0_t1.sdf