CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190819_t0 (2533079)

Formula C₁₆H₁₂N₂O₃

MW 280.28

InChIKey ZDTPYTQTNPTXLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.7504

PSA 69.97

MR 81.1465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.12301

PM7_Total_Energy_ev -3383.41145

PM7_Electronic_Energy_ev -22188.58448

PM7_Dipole_Debye 3.20736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 293.27

PM7_COSMO_Volue_cubic_ang 313.86

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -5.3935

PM7_Electronigativity_ev 5.3935

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 3.8382164203720808

OPENEYE_Name 2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)C(=NO)C

Canonical_SMILES O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)C

InChI 1/C16H12N2O3/c1-10(17-21)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9,21H,1H3

InChI_3D 1S/C16H12N2O3/c1-10(17-21)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9,21H,1H3/b17-10+

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,15,11,12,9,10,13,14,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/rA:33nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11;s15;w15;s12s13s14;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s21;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7963,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7963,-1.3693,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;9.0463,-1.8023,0;

Duplicates CHEMBL5190819_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t0.sdf

Formula	C₁₆H₁₂N₂O₃
MW	280.28
InChIKey	ZDTPYTQTNPTXLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.7504
PSA	69.97
MR	81.1465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.12301
PM7_Total_Energy_ev	-3383.41145
PM7_Electronic_Energy_ev	-22188.58448
PM7_Dipole_Debye	3.20736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	293.27
PM7_COSMO_Volue_cubic_ang	313.86
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-5.3935
PM7_Electronigativity_ev	5.3935
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	3.8382164203720808
OPENEYE_Name	2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)C(=NO)C
Canonical_SMILES	O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)C
InChI	1/C16H12N2O3/c1-10(17-21)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9,21H,1H3
InChI_3D	1S/C16H12N2O3/c1-10(17-21)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9,21H,1H3/b17-10+
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,15,11,12,9,10,13,14,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/rA:33nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11;s15;w15;s12s13s14;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s21;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7963,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7963,-1.3693,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;9.0463,-1.8023,0;
Duplicates	CHEMBL5190819_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t0.sdf