CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105099_m2_s0_p7_t0 (5299)

Formula C₉H₁₃N₄O

MW 193.23

InChIKey NWNHXWIPOLXCLG-XUTXTMLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.9173

PSA 85.66

MR 56.4545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.12695

PM7_Total_Energy_ev -2313.28097

PM7_Electronic_Energy_ev -13203.57592

PM7_Dipole_Debye 11.54133

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.899

PM7_LUMO_Energy_ev -4.328

PM7_COSMO_Area_square_ang 235.6

PM7_COSMO_Volue_cubic_ang 234.39

PM7_Electron_Affinity_ev 4.328

PM7_Ionization_Energy_ev 11.899

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -8.1135

PM7_Electronigativity_ev 8.1135

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 8.694872837141725

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

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

Canonical_SMILES COc1ccccc1/C=N/NC(=[NH2])N

InChI 1/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/p+1/fC9H13N4O/h13H,10-11H2/q+1

InChI_3D 1S/C9H13N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6,13H,10-11H2,1H3/b12-6+

AuxInfo 1/1/N:9,1,2,3,4,7,5,6,8,10,12,11,13,14/E:(10,11)/F:m/E:m/rA:27nCCCCCCCCCN+NNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;d8;w7;s8;s8s11;s6s9;s1;s2;s3;s4;s7;s9;s9;s9;s10;s12;s12;s13;s10;/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;-.866,3.5104,0;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;-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 CHEMBL105099_m2_s0_p7_t0;CHEMBL1179932_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p7_t0.sdf

Formula	C₉H₁₃N₄O
MW	193.23
InChIKey	NWNHXWIPOLXCLG-XUTXTMLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.9173
PSA	85.66
MR	56.4545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.12695
PM7_Total_Energy_ev	-2313.28097
PM7_Electronic_Energy_ev	-13203.57592
PM7_Dipole_Debye	11.54133
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.899
PM7_LUMO_Energy_ev	-4.328
PM7_COSMO_Area_square_ang	235.6
PM7_COSMO_Volue_cubic_ang	234.39
PM7_Electron_Affinity_ev	4.328
PM7_Ionization_Energy_ev	11.899
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-8.1135
PM7_Electronigativity_ev	8.1135
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	8.694872837141725
OPENEYE_Name	[amino-[(2~{E})-2-[(2-methoxyphenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1ccc(c(c1)C=NNC(=[NH2+])N)OC
Canonical_SMILES	COc1ccccc1/C=N/NC(=[NH2])N
InChI	1/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/p+1/fC9H13N4O/h13H,10-11H2/q+1
InChI_3D	1S/C9H13N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6,13H,10-11H2,1H3/b12-6+
AuxInfo	1/1/N:9,1,2,3,4,7,5,6,8,10,12,11,13,14/E:(10,11)/F:m/E:m/rA:27nCCCCCCCCCN+NNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;d8;w7;s8;s8s11;s6s9;s1;s2;s3;s4;s7;s9;s9;s9;s10;s12;s12;s13;s10;/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;-.866,3.5104,0;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;-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	CHEMBL105099_m2_s0_p7_t0;CHEMBL1179932_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p7_t0.sdf