CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190819_t1 (2533080)

Formula C₁₆H₁₂N₂O₃

MW 280.28

InChIKey LVOPORSWMMXTDX-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.7788

PSA 74.82

MR 82.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.33708

PM7_Total_Energy_ev -3380.41739

PM7_Electronic_Energy_ev -22473.59329

PM7_Dipole_Debye 4.31455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.507

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 293.03

PM7_COSMO_Volue_cubic_ang 320.29

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 7.507

PM7_Energy_Gap_ev 6.029

PM7_Global_Hardness_ev 3.0145

PM7_Global_Softness_ev 0.3317299718029524

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -0.753625

PM7_Electrophilicity_ev 3.3475794078620003

OPENEYE_Name 2-[4-(1-nitrosovinyl)phenyl]isoindole-1,3-diol

SMILES c1ccc2c(c1)c(n(c2O)c3ccc(cc3)C(=C)N=O)O

Canonical_SMILES O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)cccc2

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/h2-9,19-20H,1H2

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/h2-9,19-20H,1H2

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:s1;d1;d2;;;d5;s6;s3;s4s9;s5d6;s7d8;d9;d10;s11;d15;s15;s12s13s14;s13;s14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;/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;7.7963,-1.3694,0;7.7961,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7961,.3627,0;-.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;8.2963,-1.3693,0;7.5463,-1.8024,0;2.6683,1.6336,0;3.4918,-2.3735,0;

Duplicates CHEMBL5190819_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t1.sdf

Formula	C₁₆H₁₂N₂O₃
MW	280.28
InChIKey	LVOPORSWMMXTDX-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.7788
PSA	74.82
MR	82.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.33708
PM7_Total_Energy_ev	-3380.41739
PM7_Electronic_Energy_ev	-22473.59329
PM7_Dipole_Debye	4.31455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.507
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	293.03
PM7_COSMO_Volue_cubic_ang	320.29
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	7.507
PM7_Energy_Gap_ev	6.029
PM7_Global_Hardness_ev	3.0145
PM7_Global_Softness_ev	0.3317299718029524
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-0.753625
PM7_Electrophilicity_ev	3.3475794078620003
OPENEYE_Name	2-[4-(1-nitrosovinyl)phenyl]isoindole-1,3-diol
SMILES	c1ccc2c(c1)c(n(c2O)c3ccc(cc3)C(=C)N=O)O
Canonical_SMILES	O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)cccc2
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/h2-9,19-20H,1H2
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/h2-9,19-20H,1H2
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:s1;d1;d2;;;d5;s6;s3;s4s9;s5d6;s7d8;d9;d10;s11;d15;s15;s12s13s14;s13;s14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;/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;7.7963,-1.3694,0;7.7961,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7961,.3627,0;-.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;8.2963,-1.3693,0;7.5463,-1.8024,0;2.6683,1.6336,0;3.4918,-2.3735,0;
Duplicates	CHEMBL5190819_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190819_t1.sdf