CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105616_m2_s0_p7_t0 (5819)

Formula C₈H₁₁N₄O

MW 179.2

InChIKey RRWSDYNYJQHNKL-LQTUONSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.6143

PSA 96.66

MR 51.9855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.89294

PM7_Total_Energy_ev -2163.73571

PM7_Electronic_Energy_ev -11632.16568

PM7_Dipole_Debye 10.79462

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.197

PM7_LUMO_Energy_ev -4.43

PM7_COSMO_Area_square_ang 216.44

PM7_COSMO_Volue_cubic_ang 213.17

PM7_Electron_Affinity_ev 4.43

PM7_Ionization_Energy_ev 12.197

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -8.3135

PM7_Electronigativity_ev 8.3135

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 8.898452716621604

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

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

Canonical_SMILES NC(=[NH2])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)/p+1/fC8H11N4O/h12H,9-10H2/q+1

InChI_3D 1S/C8H11N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,12-13H,9-10H2/b11-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,11,10,12,13/E:(9,10)/F:m/E:m/rA:24nCCCCCCCCN+NNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;s13;s9;/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;4.7609,.2412,0;

Duplicates CHEMBL105616_m2_s0_p7_t0;CHEMBL1179951_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p7_t0.sdf

Formula	C₈H₁₁N₄O
MW	179.2
InChIKey	RRWSDYNYJQHNKL-LQTUONSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.6143
PSA	96.66
MR	51.9855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.89294
PM7_Total_Energy_ev	-2163.73571
PM7_Electronic_Energy_ev	-11632.16568
PM7_Dipole_Debye	10.79462
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.197
PM7_LUMO_Energy_ev	-4.43
PM7_COSMO_Area_square_ang	216.44
PM7_COSMO_Volue_cubic_ang	213.17
PM7_Electron_Affinity_ev	4.43
PM7_Ionization_Energy_ev	12.197
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-8.3135
PM7_Electronigativity_ev	8.3135
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	8.898452716621604
OPENEYE_Name	[amino-[(2~{E})-2-[(2-hydroxyphenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1ccc(c(c1)C=NNC(=[NH2+])N)O
Canonical_SMILES	NC(=[NH2])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)/p+1/fC8H11N4O/h12H,9-10H2/q+1
InChI_3D	1S/C8H11N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,12-13H,9-10H2/b11-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,11,10,12,13/E:(9,10)/F:m/E:m/rA:24nCCCCCCCCN+NNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;s13;s9;/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;4.7609,.2412,0;
Duplicates	CHEMBL105616_m2_s0_p7_t0;CHEMBL1179951_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p7_t0.sdf