CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105858_p7 (6108)

Formula C₂₁H₁₅N₂O₂

MW 327.36

InChIKey DNHHBZFFJZMZJU-YHDYGZTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.6324

PSA 51.47

MR 100.254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.22931

PM7_Total_Energy_ev -3734.50418

PM7_Electronic_Energy_ev -27532.15303

PM7_Dipole_Debye 20.33914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev -5.807

PM7_COSMO_Area_square_ang 341.22

PM7_COSMO_Volue_cubic_ang 380.29

PM7_Electron_Affinity_ev 5.807

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 4.907

PM7_Global_Hardness_ev 2.4535

PM7_Global_Softness_ev 0.4075810067250866

PM7_Chemical_Potential_ev -8.2605

PM7_Electronigativity_ev 8.2605

PM7_Back_Donation_Energy_ev -0.613375

PM7_Electrophilicity_ev 13.90582030772366

OPENEYE_Name 6-(aziridin-1-ium-1-yl)-2-(2-naphthyl)quinoline-5,8-dione

SMILES c1ccc2cc(ccc2c1)c3ccc4c(n3)C(=O)C=C(C4=O)[NH+]5CC5

Canonical_SMILES O=C1C=C([NH+]2CC2)C(=O)c2c1nc(cc2)c1ccc2c(c1)cccc2

InChI 1/C21H14N2O2/c24-19-12-18(23-9-10-23)21(25)16-7-8-17(22-20(16)19)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12H,9-10H2/p+1/fC21H15N2O2/h23H/q+1

InChI_3D 1S/C21H14N2O2/c24-19-12-18(23-9-10-23)21(25)16-7-8-17(22-20(16)19)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12H,9-10H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,20,21,9,16,10,11,12,13,14,19,18,15,17,22,23,25,24/E:(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s9s10;s6d9;s7;s8s12;d13;;s13;s15s16;d16s17;;s20;d14s15;s19s20s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s21;s21;s23;/rC:7.8326,2.4852,0;7.8269,1.4795,0;6.9675,2.9879,0;6.9562,.9766,0;5.2316,2.9987,0;4.3578,2.5025,0;2.6039,-.5053,0;3.4805,-.0073,0;5.2229,.9874,0;6.0955,2.4949,0;6.0912,1.4892,0;4.3535,1.4968,0;1.7371,0,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;-2.1599,-.1111,0;-2.5009,-1.0512,0;2.6125,1.5125,0;-1.5143,-.8772,0;.8718,-1.4993,0;.8707,2.5185,0;8.2666,2.7334,0;8.2593,1.2283,0;6.9704,3.4878,0;6.9534,.4766,0;5.2345,3.4987,0;3.9262,2.7549,0;2.6011,-1.0053,0;3.9121,-.2597,0;5.2215,.4874,0;-.4338,1.2576,0;-2.5933,.1382,0;-1.8392,.2725,0;-2.5007,-1.5512,0;-2.9934,-.9648,0;-1.3429,-1.3469,0;

Duplicates CHEMBL105858_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105858_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105858_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105858_p7.sdf

Formula	C₂₁H₁₅N₂O₂
MW	327.36
InChIKey	DNHHBZFFJZMZJU-YHDYGZTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.6324
PSA	51.47
MR	100.254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.22931
PM7_Total_Energy_ev	-3734.50418
PM7_Electronic_Energy_ev	-27532.15303
PM7_Dipole_Debye	20.33914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	-5.807
PM7_COSMO_Area_square_ang	341.22
PM7_COSMO_Volue_cubic_ang	380.29
PM7_Electron_Affinity_ev	5.807
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	4.907
PM7_Global_Hardness_ev	2.4535
PM7_Global_Softness_ev	0.4075810067250866
PM7_Chemical_Potential_ev	-8.2605
PM7_Electronigativity_ev	8.2605
PM7_Back_Donation_Energy_ev	-0.613375
PM7_Electrophilicity_ev	13.90582030772366
OPENEYE_Name	6-(aziridin-1-ium-1-yl)-2-(2-naphthyl)quinoline-5,8-dione
SMILES	c1ccc2cc(ccc2c1)c3ccc4c(n3)C(=O)C=C(C4=O)[NH+]5CC5
Canonical_SMILES	O=C1C=C([NH+]2CC2)C(=O)c2c1nc(cc2)c1ccc2c(c1)cccc2
InChI	1/C21H14N2O2/c24-19-12-18(23-9-10-23)21(25)16-7-8-17(22-20(16)19)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12H,9-10H2/p+1/fC21H15N2O2/h23H/q+1
InChI_3D	1S/C21H14N2O2/c24-19-12-18(23-9-10-23)21(25)16-7-8-17(22-20(16)19)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12H,9-10H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,20,21,9,16,10,11,12,13,14,19,18,15,17,22,23,25,24/E:(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s9s10;s6d9;s7;s8s12;d13;;s13;s15s16;d16s17;;s20;d14s15;s19s20s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s21;s21;s23;/rC:7.8326,2.4852,0;7.8269,1.4795,0;6.9675,2.9879,0;6.9562,.9766,0;5.2316,2.9987,0;4.3578,2.5025,0;2.6039,-.5053,0;3.4805,-.0073,0;5.2229,.9874,0;6.0955,2.4949,0;6.0912,1.4892,0;4.3535,1.4968,0;1.7371,0,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;-2.1599,-.1111,0;-2.5009,-1.0512,0;2.6125,1.5125,0;-1.5143,-.8772,0;.8718,-1.4993,0;.8707,2.5185,0;8.2666,2.7334,0;8.2593,1.2283,0;6.9704,3.4878,0;6.9534,.4766,0;5.2345,3.4987,0;3.9262,2.7549,0;2.6011,-1.0053,0;3.9121,-.2597,0;5.2215,.4874,0;-.4338,1.2576,0;-2.5933,.1382,0;-1.8392,.2725,0;-2.5007,-1.5512,0;-2.9934,-.9648,0;-1.3429,-1.3469,0;
Duplicates	CHEMBL105858_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105858_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105858_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105858_p7.sdf