CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105703_m2_s0_p7_t0 (5919)

Formula C₁₀H₁₅N₄O₂

MW 223.25

InChIKey ZKSKAADKXARYJR-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 132.06778

PM7_Total_Energy_ev -2758.33253

PM7_Electronic_Energy_ev -16598.26106

PM7_Dipole_Debye 13.24908

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.586

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 265.02

PM7_COSMO_Volue_cubic_ang 268.28

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 11.586

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -7.88

PM7_Electronigativity_ev 7.88

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 8.377549919050189

OPENEYE_Name [amino-[(2~{E})-2-[(2,4-dimethoxyphenyl)methylene]hydrazino]methylene]ammonium

SMILES c1cc(cc(c1C=NNC(=[NH2+])N)OC)OC

Canonical_SMILES COc1cc(OC)ccc1/C=N/NC(=[NH2])N

InChI 1/C10H14N4O2/c1-15-8-4-3-7(9(5-8)16-2)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/c1-15-8-4-3-7(9(5-8)16-2)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;;s1;s2d3;s3d4;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3316,1.4925,0;1.7313,-1.0038,0;.866,3.5104,0;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1991,1.9899,0;-3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.8949,.2438,0;-5.6314,1.7386,0;-5.2006,2.4899,0;-3.4685,2.495,0;-4.7609,.2412,0;

Duplicates CHEMBL105703_m2_s0_p7_t0;CHEMBL1179952_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p7_t0.sdf

Formula	C₁₀H₁₅N₄O₂
MW	223.25
InChIKey	ZKSKAADKXARYJR-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	132.06778
PM7_Total_Energy_ev	-2758.33253
PM7_Electronic_Energy_ev	-16598.26106
PM7_Dipole_Debye	13.24908
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.586
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	265.02
PM7_COSMO_Volue_cubic_ang	268.28
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	11.586
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-7.88
PM7_Electronigativity_ev	7.88
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	8.377549919050189
OPENEYE_Name	[amino-[(2~{E})-2-[(2,4-dimethoxyphenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1cc(cc(c1C=NNC(=[NH2+])N)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1/C=N/NC(=[NH2])N
InChI	1/C10H14N4O2/c1-15-8-4-3-7(9(5-8)16-2)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/c1-15-8-4-3-7(9(5-8)16-2)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;;s1;s2d3;s3d4;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3316,1.4925,0;1.7313,-1.0038,0;.866,3.5104,0;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1991,1.9899,0;-3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.8949,.2438,0;-5.6314,1.7386,0;-5.2006,2.4899,0;-3.4685,2.495,0;-4.7609,.2412,0;
Duplicates	CHEMBL105703_m2_s0_p7_t0;CHEMBL1179952_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105703_m2_s0_p7_t0.sdf