CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109669_p0_t0 (10404)

Formula C₁₅H₁₄N₂O₃

MW 270.29

InChIKey HCVAFIOQGLGPAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 3.76

PSA 66.04

MR 80.1645

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.42275

PM7_Total_Energy_ev -3285.02037

PM7_Electronic_Energy_ev -21845.49161

PM7_Dipole_Debye 6.61975

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 281.97

PM7_COSMO_Volue_cubic_ang 305.78

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.4416129435122325

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

SMILES c1cc2c(cc1[N+](=O)[O-])cc(o2)C3=CN4CCC3CC4

Canonical_SMILES O[N](=O)c1ccc2c(c1)cc(o2)C1=CN2CC[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

InChI_3D 1S/C15H15N2O3/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,(H,18,19)

AuxInfo 1/0/N:1,2,11,12,13,14,3,4,9,15,5,6,10,7,8,16,17,18,19,20/E:(3,4)(5,6)(18,19)/CRV:17.5/rA:34nCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s6;s17;d17;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;/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;-.7521,2.1473,0;5.7734,-1.5807,0;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;

Duplicates CHEMBL109669_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t0.sdf

Formula	C₁₅H₁₄N₂O₃
MW	270.29
InChIKey	HCVAFIOQGLGPAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	3.76
PSA	66.04
MR	80.1645
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.42275
PM7_Total_Energy_ev	-3285.02037
PM7_Electronic_Energy_ev	-21845.49161
PM7_Dipole_Debye	6.61975
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	281.97
PM7_COSMO_Volue_cubic_ang	305.78
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.4416129435122325
OPENEYE_Name	3-(5-nitrobenzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILES	c1cc2c(cc1[N+](=O)[O-])cc(o2)C3=CN4CCC3CC4
Canonical_SMILES	O[N](=O)c1ccc2c(c1)cc(o2)C1=CN2CC[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
InChI_3D	1S/C15H15N2O3/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,(H,18,19)
AuxInfo	1/0/N:1,2,11,12,13,14,3,4,9,15,5,6,10,7,8,16,17,18,19,20/E:(3,4)(5,6)(18,19)/CRV:17.5/rA:34nCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s6;s17;d17;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;/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;-.7521,2.1473,0;5.7734,-1.5807,0;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;
Duplicates	CHEMBL109669_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109669_p0_t0.sdf