CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107239_p7 (7709)

Formula C₁₆H₁₂N₃O₂

MW 278.29

InChIKey FHBVFXQIFWFGJO-VJZDMRELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.8742

PSA 64.36

MR 80.5427

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.97969

PM7_Total_Energy_ev -3266.04229

PM7_Electronic_Energy_ev -21987.75362

PM7_Dipole_Debye 15.73019

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.288

PM7_LUMO_Energy_ev -5.885

PM7_COSMO_Area_square_ang 290.86

PM7_COSMO_Volue_cubic_ang 315.59

PM7_Electron_Affinity_ev 5.885

PM7_Ionization_Energy_ev 12.288

PM7_Energy_Gap_ev 6.403

PM7_Global_Hardness_ev 3.2015

PM7_Global_Softness_ev 0.31235358425737936

PM7_Chemical_Potential_ev -9.0865

PM7_Electronigativity_ev 9.0865

PM7_Back_Donation_Energy_ev -0.800375

PM7_Electrophilicity_ev 12.89465598157114

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

SMILES c1ccnc(c1)c2ccc3c(n2)C(=O)C=C(C3=O)[NH+]4CC4

Canonical_SMILES O=C1C=C([NH+]2CC2)C(=O)c2c1nc(cc2)c1ccccn1

InChI 1/C16H11N3O2/c20-14-9-13(19-7-8-19)16(21)10-4-5-12(18-15(10)14)11-3-1-2-6-17-11/h1-6,9H,7-8H2/p+1/fC16H12N3O2/h19H/q+1

InChI_3D 1S/C16H11N3O2/c20-14-9-13(19-7-8-19)16(21)10-4-5-12(18-15(10)14)11-3-1-2-6-17-11/h1-6,9H,7-8H2/p+1

AuxInfo 1/1/N:1,2,4,3,5,6,15,16,11,7,8,9,14,13,10,12,17,18,19,21,20/E:(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d7;;s7;s10s11;d11s12;;s15;d6s8;d9s10;s14s15s16;d12;d13;s1;s2;s3;s4;s5;s6;s11;s15;s15;s16;s16;s19;/rC:5.2246,2.9974,0;6.0909,2.4978,0;2.6039,-.5053,0;4.3559,2.502,0;3.4805,-.0073,0;6.0885,1.4926,0;1.7371,0,0;4.3535,1.4968,0;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;5.2198,.987,0;2.6125,1.5125,0;-1.5143,-.8772,0;.8718,-1.4993,0;.8707,2.5185,0;5.2257,3.4974,0;6.5241,2.7474,0;2.6011,-1.0053,0;3.9238,2.7536,0;3.9121,-.2597,0;6.5216,1.2429,0;-.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 CHEMBL107239_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p7.sdf

Formula	C₁₆H₁₂N₃O₂
MW	278.29
InChIKey	FHBVFXQIFWFGJO-VJZDMRELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.8742
PSA	64.36
MR	80.5427
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.97969
PM7_Total_Energy_ev	-3266.04229
PM7_Electronic_Energy_ev	-21987.75362
PM7_Dipole_Debye	15.73019
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.288
PM7_LUMO_Energy_ev	-5.885
PM7_COSMO_Area_square_ang	290.86
PM7_COSMO_Volue_cubic_ang	315.59
PM7_Electron_Affinity_ev	5.885
PM7_Ionization_Energy_ev	12.288
PM7_Energy_Gap_ev	6.403
PM7_Global_Hardness_ev	3.2015
PM7_Global_Softness_ev	0.31235358425737936
PM7_Chemical_Potential_ev	-9.0865
PM7_Electronigativity_ev	9.0865
PM7_Back_Donation_Energy_ev	-0.800375
PM7_Electrophilicity_ev	12.89465598157114
OPENEYE_Name	6-(aziridin-1-ium-1-yl)-2-(2-pyridyl)quinoline-5,8-dione
SMILES	c1ccnc(c1)c2ccc3c(n2)C(=O)C=C(C3=O)[NH+]4CC4
Canonical_SMILES	O=C1C=C([NH+]2CC2)C(=O)c2c1nc(cc2)c1ccccn1
InChI	1/C16H11N3O2/c20-14-9-13(19-7-8-19)16(21)10-4-5-12(18-15(10)14)11-3-1-2-6-17-11/h1-6,9H,7-8H2/p+1/fC16H12N3O2/h19H/q+1
InChI_3D	1S/C16H11N3O2/c20-14-9-13(19-7-8-19)16(21)10-4-5-12(18-15(10)14)11-3-1-2-6-17-11/h1-6,9H,7-8H2/p+1
AuxInfo	1/1/N:1,2,4,3,5,6,15,16,11,7,8,9,14,13,10,12,17,18,19,21,20/E:(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d7;;s7;s10s11;d11s12;;s15;d6s8;d9s10;s14s15s16;d12;d13;s1;s2;s3;s4;s5;s6;s11;s15;s15;s16;s16;s19;/rC:5.2246,2.9974,0;6.0909,2.4978,0;2.6039,-.5053,0;4.3559,2.502,0;3.4805,-.0073,0;6.0885,1.4926,0;1.7371,0,0;4.3535,1.4968,0;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;5.2198,.987,0;2.6125,1.5125,0;-1.5143,-.8772,0;.8718,-1.4993,0;.8707,2.5185,0;5.2257,3.4974,0;6.5241,2.7474,0;2.6011,-1.0053,0;3.9238,2.7536,0;3.9121,-.2597,0;6.5216,1.2429,0;-.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	CHEMBL107239_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p7.sdf