CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105522_p7 (5729)

Formula C₁₇H₁₃N₂O₂

MW 277.3

InChIKey VDYWTWQAJRAUGO-YKPWWRIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

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 1.74

logP 2.4792

PSA 51.47

MR 82.7477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.48639

PM7_Total_Energy_ev -3216.29438

PM7_Electronic_Energy_ev -21953.71614

PM7_Dipole_Debye 14.51062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.952

PM7_LUMO_Energy_ev -5.886

PM7_COSMO_Area_square_ang 296.58

PM7_COSMO_Volue_cubic_ang 322.84

PM7_Electron_Affinity_ev 5.886

PM7_Ionization_Energy_ev 11.952

PM7_Energy_Gap_ev 6.066

PM7_Global_Hardness_ev 3.033

PM7_Global_Softness_ev 0.32970656116056707

PM7_Chemical_Potential_ev -8.919

PM7_Electronigativity_ev 8.919

PM7_Back_Donation_Energy_ev -0.75825

PM7_Electrophilicity_ev 13.113841246290802

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

SMILES c1ccc(cc1)c2ccc3c(n2)C(=O)C(=CC3=O)[NH+]4CC4

Canonical_SMILES O=C1C(=CC(=O)c2c1nc(cc2)c1ccccc1)[NH+]1CC1

InChI 1/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2/p+1/fC17H13N2O2/h19H/q+1

InChI_3D 1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,17,12,8,9,10,15,13,11,14,18,19,20,21/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9s12;s11;d12s14;;s16;d10s11;s15s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s19;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;2.6039,-.5053,0;3.4805,-.0073,0;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;-1.1789,2.8221,0;-2.1633,2.6459,0;2.6125,1.5125,0;-1.5181,1.8794,0;.8718,-1.4993,0;.8707,2.5185,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;-1.1804,3.3221,0;-.6862,2.7369,0;-2.5958,2.3951,0;-2.3354,3.1154,0;-1.8387,1.4957,0;

Duplicates CHEMBL105522_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p7.sdf

Formula	C₁₇H₁₃N₂O₂
MW	277.3
InChIKey	VDYWTWQAJRAUGO-YKPWWRIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
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	1.74
logP	2.4792
PSA	51.47
MR	82.7477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.48639
PM7_Total_Energy_ev	-3216.29438
PM7_Electronic_Energy_ev	-21953.71614
PM7_Dipole_Debye	14.51062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.952
PM7_LUMO_Energy_ev	-5.886
PM7_COSMO_Area_square_ang	296.58
PM7_COSMO_Volue_cubic_ang	322.84
PM7_Electron_Affinity_ev	5.886
PM7_Ionization_Energy_ev	11.952
PM7_Energy_Gap_ev	6.066
PM7_Global_Hardness_ev	3.033
PM7_Global_Softness_ev	0.32970656116056707
PM7_Chemical_Potential_ev	-8.919
PM7_Electronigativity_ev	8.919
PM7_Back_Donation_Energy_ev	-0.75825
PM7_Electrophilicity_ev	13.113841246290802
OPENEYE_Name	7-(aziridin-1-ium-1-yl)-2-phenyl-quinoline-5,8-dione
SMILES	c1ccc(cc1)c2ccc3c(n2)C(=O)C(=CC3=O)[NH+]4CC4
Canonical_SMILES	O=C1C(=CC(=O)c2c1nc(cc2)c1ccccc1)[NH+]1CC1
InChI	1/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2/p+1/fC17H13N2O2/h19H/q+1
InChI_3D	1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,17,12,8,9,10,15,13,11,14,18,19,20,21/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9s12;s11;d12s14;;s16;d10s11;s15s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s19;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;2.6039,-.5053,0;3.4805,-.0073,0;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;-1.1789,2.8221,0;-2.1633,2.6459,0;2.6125,1.5125,0;-1.5181,1.8794,0;.8718,-1.4993,0;.8707,2.5185,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;-1.1804,3.3221,0;-.6862,2.7369,0;-2.5958,2.3951,0;-2.3354,3.1154,0;-1.8387,1.4957,0;
Duplicates	CHEMBL105522_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p7.sdf