CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107239_p0 (7708)

Formula C₁₆H₁₁N₃O₂

MW 277.28

InChIKey FHBVFXQIFWFGJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.66

PSA 62.93

MR 79.58

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.88844

PM7_Total_Energy_ev -3259.41487

PM7_Electronic_Energy_ev -21619.13843

PM7_Dipole_Debye 1.53612

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.97

PM7_LUMO_Energy_ev -1.962

PM7_COSMO_Area_square_ang 292.04

PM7_COSMO_Volue_cubic_ang 315.17

PM7_Electron_Affinity_ev 1.962

PM7_Ionization_Energy_ev 9.97

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.966

PM7_Electronigativity_ev 5.966

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 4.444699800199801

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

SMILES c1ccnc(c1)c2ccc3c(n2)C(=O)C=C(C3=O)N4CC4

Canonical_SMILES O=C1C(=CC(=O)c2c1ccc(n2)c1ccccn1)N1CC1

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

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

AuxInfo 1/0/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)/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/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;/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;;-1.8672,-.5038,0;-1.3659,-1.3691,0;5.2198,.987,0;2.6125,1.5125,0;-.8653,-.5013,0;.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;-2.3367,-.6757,0;-1.9551,-.0116,0;-.9826,-1.6902,0;-1.7486,-1.6909,0;

Duplicates CHEMBL107239_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p0.sdf

Formula	C₁₆H₁₁N₃O₂
MW	277.28
InChIKey	FHBVFXQIFWFGJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.66
PSA	62.93
MR	79.58
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.88844
PM7_Total_Energy_ev	-3259.41487
PM7_Electronic_Energy_ev	-21619.13843
PM7_Dipole_Debye	1.53612
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.97
PM7_LUMO_Energy_ev	-1.962
PM7_COSMO_Area_square_ang	292.04
PM7_COSMO_Volue_cubic_ang	315.17
PM7_Electron_Affinity_ev	1.962
PM7_Ionization_Energy_ev	9.97
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.966
PM7_Electronigativity_ev	5.966
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	4.444699800199801
OPENEYE_Name	6-(aziridin-1-yl)-2-(2-pyridyl)quinoline-5,8-dione
SMILES	c1ccnc(c1)c2ccc3c(n2)C(=O)C=C(C3=O)N4CC4
Canonical_SMILES	O=C1C(=CC(=O)c2c1ccc(n2)c1ccccn1)N1CC1
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
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
AuxInfo	1/0/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)/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/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;/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;;-1.8672,-.5038,0;-1.3659,-1.3691,0;5.2198,.987,0;2.6125,1.5125,0;-.8653,-.5013,0;.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;-2.3367,-.6757,0;-1.9551,-.0116,0;-.9826,-1.6902,0;-1.7486,-1.6909,0;
Duplicates	CHEMBL107239_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107239_p0.sdf