CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109669_p0_t1 (10405)

Formula C₁₅H₁₅N₂O₃

MW 271.3

InChIKey HCVAFIOQGLGPAZ-YOCQIXLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.0828

PSA 63.4

MR 82.7077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.51193

PM7_Total_Energy_ev -3292.00381

PM7_Electronic_Energy_ev -22227.84913

PM7_Dipole_Debye 21.82434

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.394

PM7_LUMO_Energy_ev -4.853

PM7_COSMO_Area_square_ang 283.52

PM7_COSMO_Volue_cubic_ang 308.42

PM7_Electron_Affinity_ev 4.853

PM7_Ionization_Energy_ev 12.394

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -8.6235

PM7_Electronigativity_ev 8.6235

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 9.86139136056226

OPENEYE_Name 3-(5-nitrobenzofuran-2-yl)-1-azoniabicyclo[2.2.2]oct-2-ene

SMILES c1cc2c(cc1N(=O)=O)cc(o2)C3=C[NH+]4CCC3CC4

Canonical_SMILES O=N(=O)c1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2

InChI 1/C15H14N2O3/c18-17(19)12-1-2-14-11(7-12)8-15(20-14)13-9-16-5-3-10(13)4-6-16/h1-2,7-10H,3-6H2/p+1/fC15H15N2O3/h16H/q+1

InChI_3D 1S/C15H14N2O3/c18-17(19)12-1-2-14-11(7-12)8-15(20-14)13-9-16-5-3-10(13)4-6-16/h1-2,7-10H,3-6H2/p+1

AuxInfo 1/1/N:1,2,11,12,13,14,3,4,9,15,5,6,10,7,8,17,16,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:17.5/rA:35nCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s6;s9s13s14;d16;d16;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;4.7774,-1.6699,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;5.7734,-1.5807,0;-.7521,2.1473,0;6.1941,-.6735,0;6.3486,-2.3987,0;1.7794,-1.7268,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.7521,2.6473,0;

Duplicates CHEMBL109669_p0_t1;CHEMBL109669_p7_t0;CHEMBL109669_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t1.sdf

Formula	C₁₅H₁₅N₂O₃
MW	271.3
InChIKey	HCVAFIOQGLGPAZ-YOCQIXLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.0828
PSA	63.4
MR	82.7077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.51193
PM7_Total_Energy_ev	-3292.00381
PM7_Electronic_Energy_ev	-22227.84913
PM7_Dipole_Debye	21.82434
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.394
PM7_LUMO_Energy_ev	-4.853
PM7_COSMO_Area_square_ang	283.52
PM7_COSMO_Volue_cubic_ang	308.42
PM7_Electron_Affinity_ev	4.853
PM7_Ionization_Energy_ev	12.394
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-8.6235
PM7_Electronigativity_ev	8.6235
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	9.86139136056226
OPENEYE_Name	3-(5-nitrobenzofuran-2-yl)-1-azoniabicyclo[2.2.2]oct-2-ene
SMILES	c1cc2c(cc1N(=O)=O)cc(o2)C3=C[NH+]4CCC3CC4
Canonical_SMILES	O=N(=O)c1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2
InChI	1/C15H14N2O3/c18-17(19)12-1-2-14-11(7-12)8-15(20-14)13-9-16-5-3-10(13)4-6-16/h1-2,7-10H,3-6H2/p+1/fC15H15N2O3/h16H/q+1
InChI_3D	1S/C15H14N2O3/c18-17(19)12-1-2-14-11(7-12)8-15(20-14)13-9-16-5-3-10(13)4-6-16/h1-2,7-10H,3-6H2/p+1
AuxInfo	1/1/N:1,2,11,12,13,14,3,4,9,15,5,6,10,7,8,17,16,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:17.5/rA:35nCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s6;s9s13s14;d16;d16;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;4.7774,-1.6699,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;5.7734,-1.5807,0;-.7521,2.1473,0;6.1941,-.6735,0;6.3486,-2.3987,0;1.7794,-1.7268,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.7521,2.6473,0;
Duplicates	CHEMBL109669_p0_t1;CHEMBL109669_p7_t0;CHEMBL109669_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t1.sdf