CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110957_t0 (11864)

Formula C₁₂H₁₃N₃O₃

MW 247.25

InChIKey TYZSXOPUYXZPNQ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 2.7441

PSA 87.57

MR 66.4222

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.8519

PM7_Total_Energy_ev -3090.14462

PM7_Electronic_Energy_ev -18325.26408

PM7_Dipole_Debye 7.7079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 279.79

PM7_COSMO_Volue_cubic_ang 286.58

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -5.4805

PM7_Electronigativity_ev 5.4805

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 3.5975422505689303

OPENEYE_Name 4-[3-(3-nitrophenoxy)propyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)OCCCc2c[nH]cn2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccc(c1)OCCCc1c[nH]cn1

InChI 1/C12H13N3O3/c16-15(17)11-4-1-5-12(7-11)18-6-2-3-10-8-13-9-14-10/h1,4-5,7-9H,2-3,6H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H14N3O3/c16-15(17)11-4-1-5-12(7-11)18-6-2-3-10-8-13-9-14-10/h1,4-5,7-9H,2-3,6H2,(H,13,14)(H,16,17)

AuxInfo 1/1/N:1,11,10,2,3,12,4,5,6,9,7,8,14,13,15,16,17,18/E:(16,17)/F:m/E:m/CRV:15.5/rA:31nCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s9;s10;s11;d6s9;s5s6;s7;s15;d15;s8s12;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s14;/rC:-4.4559,-3.0562,0;-5.0424,-3.8662,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-4.6395,-4.7815,0;-3.0433,-4.079,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-5.2296,-5.5889,0;-4.8254,-6.5035,0;-6.2238,-5.4816,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-5.5396,-3.8133,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;

Duplicates CHEMBL110957_t0;CHEMBL110957_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110957_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110957_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110957_t0.sdf

Formula	C₁₂H₁₃N₃O₃
MW	247.25
InChIKey	TYZSXOPUYXZPNQ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	2.7441
PSA	87.57
MR	66.4222
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.8519
PM7_Total_Energy_ev	-3090.14462
PM7_Electronic_Energy_ev	-18325.26408
PM7_Dipole_Debye	7.7079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	279.79
PM7_COSMO_Volue_cubic_ang	286.58
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-5.4805
PM7_Electronigativity_ev	5.4805
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	3.5975422505689303
OPENEYE_Name	4-[3-(3-nitrophenoxy)propyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)OCCCc2c[nH]cn2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccc(c1)OCCCc1c[nH]cn1
InChI	1/C12H13N3O3/c16-15(17)11-4-1-5-12(7-11)18-6-2-3-10-8-13-9-14-10/h1,4-5,7-9H,2-3,6H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H14N3O3/c16-15(17)11-4-1-5-12(7-11)18-6-2-3-10-8-13-9-14-10/h1,4-5,7-9H,2-3,6H2,(H,13,14)(H,16,17)
AuxInfo	1/1/N:1,11,10,2,3,12,4,5,6,9,7,8,14,13,15,16,17,18/E:(16,17)/F:m/E:m/CRV:15.5/rA:31nCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s9;s10;s11;d6s9;s5s6;s7;s15;d15;s8s12;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s14;/rC:-4.4559,-3.0562,0;-5.0424,-3.8662,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-4.6395,-4.7815,0;-3.0433,-4.079,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-5.2296,-5.5889,0;-4.8254,-6.5035,0;-6.2238,-5.4816,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-5.5396,-3.8133,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;
Duplicates	CHEMBL110957_t0;CHEMBL110957_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110957_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110957_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110957_t0.sdf