CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105857_p0 (6105)

Formula C₂₁H₁₄N₂O₂

MW 326.35

InChIKey PKUDHALWINNSOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.4182

PSA 50.04

MR 99.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.84255

PM7_Total_Energy_ev -3727.84553

PM7_Electronic_Energy_ev -27224.55046

PM7_Dipole_Debye 1.42628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.911

PM7_COSMO_Area_square_ang 341.83

PM7_COSMO_Volue_cubic_ang 379.04

PM7_Electron_Affinity_ev 1.911

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 4.169777071902974

OPENEYE_Name 7-(aziridin-1-yl)-2-(2-naphthyl)quinoline-5,8-dione

SMILES c1ccc2cc(ccc2c1)c3ccc4c(n3)C(=O)C(=CC4=O)N5CC5

Canonical_SMILES O=C1C(=CC(=O)c2c1nc(cc2)c1ccc2c(c1)cccc2)N1CC1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,20,21,9,16,10,11,12,13,14,19,17,15,18,22,23,24,25/E:(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s9s10;s6d9;s7;s8s12;d13;;s13s16;s15;d16s18;;s20;d14s15;s19s20s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s21;s21;/rC:7.8326,2.4852,0;7.8269,1.4795,0;6.9675,2.9878,0;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;;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;-1.372,2.372,0;-1.8694,1.5045,0;2.6125,1.5125,0;-.8675,1.5063,0;.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;-.4326,-.2506,0;-1.756,2.6921,0;-.9901,2.6948,0;-1.9551,1.0119,0;-2.3397,1.6742,0;

Duplicates CHEMBL105857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105857_p0.sdf

Formula	C₂₁H₁₄N₂O₂
MW	326.35
InChIKey	PKUDHALWINNSOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.4182
PSA	50.04
MR	99.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.84255
PM7_Total_Energy_ev	-3727.84553
PM7_Electronic_Energy_ev	-27224.55046
PM7_Dipole_Debye	1.42628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.911
PM7_COSMO_Area_square_ang	341.83
PM7_COSMO_Volue_cubic_ang	379.04
PM7_Electron_Affinity_ev	1.911
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	4.169777071902974
OPENEYE_Name	7-(aziridin-1-yl)-2-(2-naphthyl)quinoline-5,8-dione
SMILES	c1ccc2cc(ccc2c1)c3ccc4c(n3)C(=O)C(=CC4=O)N5CC5
Canonical_SMILES	O=C1C(=CC(=O)c2c1nc(cc2)c1ccc2c(c1)cccc2)N1CC1
InChI	1/C21H14N2O2/c24-19-12-18(23-9-10-23)21(25)20-16(19)7-8-17(22-20)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12H,9-10H2
InChI_3D	1S/C21H14N2O2/c24-19-12-18(23-9-10-23)21(25)20-16(19)7-8-17(22-20)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12H,9-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,20,21,9,16,10,11,12,13,14,19,17,15,18,22,23,24,25/E:(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s9s10;s6d9;s7;s8s12;d13;;s13s16;s15;d16s18;;s20;d14s15;s19s20s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s21;s21;/rC:7.8326,2.4852,0;7.8269,1.4795,0;6.9675,2.9878,0;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;;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;-1.372,2.372,0;-1.8694,1.5045,0;2.6125,1.5125,0;-.8675,1.5063,0;.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;-.4326,-.2506,0;-1.756,2.6921,0;-.9901,2.6948,0;-1.9551,1.0119,0;-2.3397,1.6742,0;
Duplicates	CHEMBL105857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105857_p0.sdf