CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104926_m2_s0_p7_t0 (5119)

Formula C₁₀H₁₅N₄O₂

MW 223.25

InChIKey ZRMZJXYTEHKENW-SYSOTVANNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.9259

PSA 94.89

MR 62.9465

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.86514

PM7_Total_Energy_ev -2758.12183

PM7_Electronic_Energy_ev -16639.91366

PM7_Dipole_Debye 12.32564

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.174

PM7_LUMO_Energy_ev -4.304

PM7_COSMO_Area_square_ang 264.53

PM7_COSMO_Volue_cubic_ang 267.04

PM7_Electron_Affinity_ev 4.304

PM7_Ionization_Energy_ev 11.174

PM7_Energy_Gap_ev 6.87

PM7_Global_Hardness_ev 3.435

PM7_Global_Softness_ev 0.29112081513828236

PM7_Chemical_Potential_ev -7.739

PM7_Electronigativity_ev 7.739

PM7_Back_Donation_Energy_ev -0.85875

PM7_Electrophilicity_ev 8.71792154294032

OPENEYE_Name [amino-[(2~{E})-2-[(2,5-dimethoxyphenyl)methylene]hydrazino]methylene]ammonium

SMILES c1cc(c(cc1OC)C=NNC(=[NH2+])N)OC

Canonical_SMILES COc1ccc(cc1/C=N/NC(=[NH2])N)OC

InChI 1/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6H,1-2H3,(H4,11,12,14)/p+1/fC10H15N4O2/h14H,11-12H2/q+1

InChI_3D 1S/C10H15N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6,14H,11-12H2,1-2H3/b13-6+

AuxInfo 1/1/N:9,10,1,2,3,7,4,5,6,8,11,13,12,14,15,16/E:(11,12)/F:m/E:m/rA:31nCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;d8;w7;s8;s8s12;s5s9;s6s10;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;.866,-1.5,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;

Duplicates CHEMBL104926_m2_s0_p7_t0;CHEMBL1179926_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p7_t0.sdf

Formula	C₁₀H₁₅N₄O₂
MW	223.25
InChIKey	ZRMZJXYTEHKENW-SYSOTVANNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.9259
PSA	94.89
MR	62.9465
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.86514
PM7_Total_Energy_ev	-2758.12183
PM7_Electronic_Energy_ev	-16639.91366
PM7_Dipole_Debye	12.32564
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.174
PM7_LUMO_Energy_ev	-4.304
PM7_COSMO_Area_square_ang	264.53
PM7_COSMO_Volue_cubic_ang	267.04
PM7_Electron_Affinity_ev	4.304
PM7_Ionization_Energy_ev	11.174
PM7_Energy_Gap_ev	6.87
PM7_Global_Hardness_ev	3.435
PM7_Global_Softness_ev	0.29112081513828236
PM7_Chemical_Potential_ev	-7.739
PM7_Electronigativity_ev	7.739
PM7_Back_Donation_Energy_ev	-0.85875
PM7_Electrophilicity_ev	8.71792154294032
OPENEYE_Name	[amino-[(2~{E})-2-[(2,5-dimethoxyphenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1cc(c(cc1OC)C=NNC(=[NH2+])N)OC
Canonical_SMILES	COc1ccc(cc1/C=N/NC(=[NH2])N)OC
InChI	1/C10H14N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6H,1-2H3,(H4,11,12,14)/p+1/fC10H15N4O2/h14H,11-12H2/q+1
InChI_3D	1S/C10H15N4O2/c1-15-8-3-4-9(16-2)7(5-8)6-13-14-10(11)12/h3-6,14H,11-12H2,1-2H3/b13-6+
AuxInfo	1/1/N:9,10,1,2,3,7,4,5,6,8,11,13,12,14,15,16/E:(11,12)/F:m/E:m/rA:31nCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;d8;w7;s8;s8s12;s5s9;s6s10;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;.866,-1.5,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;
Duplicates	CHEMBL104926_m2_s0_p7_t0;CHEMBL1179926_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104926_m2_s0_p7_t0.sdf