CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109191_t0 (9852)

Formula C₁₀H₁₃N₃O₆

MW 271.23

InChIKey YZUXSPJXFILPIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP 1.1232

PSA 143.02

MR 67.0696

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.17857

PM7_Total_Energy_ev -3727.44618

PM7_Electronic_Energy_ev -24042.64198

PM7_Dipole_Debye 8.24784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.692

PM7_COSMO_Area_square_ang 264.4

PM7_COSMO_Volue_cubic_ang 300.88

PM7_Electron_Affinity_ev 1.692

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.5555

PM7_Electronigativity_ev 5.5555

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.9942513588714896

OPENEYE_Name 2-[~{N}-(2-hydroxyethyl)-2,4-dinitro-anilino]ethanol

SMILES c1cc(cc(c1N(CCO)CCO)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES OCCN(c1ccc(cc1[N](=O)O)[N](=O)O)CCO

InChI 1/C10H13N3O6/c14-5-3-11(4-6-15)9-2-1-8(12(16)17)7-10(9)13(18)19/h1-2,7,14-15H,3-6H2

InChI_3D 1S/C10H15N3O6/c14-5-3-11(4-6-15)9-2-1-8(12(16)17)7-10(9)13(18)19/h1-2,7,14-15H,3-6H2,(H,16,17)(H,18,19)

AuxInfo 1/0/N:2,1,7,8,9,10,3,5,4,6,11,12,13,18,19,14,16,15,17/E:(3,4)(5,6)(14,15)(16,17)(18,19)/CRV:12.5,13.5/rA:32nCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s4s7s8;s5;s6;s12;s13;d12;d13;s9;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s18;s19;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-4.9778,.3656,0;-2.8282,5.6219,0;

Duplicates CHEMBL109191_t0;CHEMBL109191_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109191_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109191_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109191_t0.sdf

Formula	C₁₀H₁₃N₃O₆
MW	271.23
InChIKey	YZUXSPJXFILPIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	1.1232
PSA	143.02
MR	67.0696
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.17857
PM7_Total_Energy_ev	-3727.44618
PM7_Electronic_Energy_ev	-24042.64198
PM7_Dipole_Debye	8.24784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.692
PM7_COSMO_Area_square_ang	264.4
PM7_COSMO_Volue_cubic_ang	300.88
PM7_Electron_Affinity_ev	1.692
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.5555
PM7_Electronigativity_ev	5.5555
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.9942513588714896
OPENEYE_Name	2-[~{N}-(2-hydroxyethyl)-2,4-dinitro-anilino]ethanol
SMILES	c1cc(cc(c1N(CCO)CCO)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	OCCN(c1ccc(cc1[N](=O)O)[N](=O)O)CCO
InChI	1/C10H13N3O6/c14-5-3-11(4-6-15)9-2-1-8(12(16)17)7-10(9)13(18)19/h1-2,7,14-15H,3-6H2
InChI_3D	1S/C10H15N3O6/c14-5-3-11(4-6-15)9-2-1-8(12(16)17)7-10(9)13(18)19/h1-2,7,14-15H,3-6H2,(H,16,17)(H,18,19)
AuxInfo	1/0/N:2,1,7,8,9,10,3,5,4,6,11,12,13,18,19,14,16,15,17/E:(3,4)(5,6)(14,15)(16,17)(18,19)/CRV:12.5,13.5/rA:32nCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s4s7s8;s5;s6;s12;s13;d12;d13;s9;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s18;s19;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-4.9778,.3656,0;-2.8282,5.6219,0;
Duplicates	CHEMBL109191_t0;CHEMBL109191_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109191_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109191_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109191_t0.sdf