CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191018_t1 (2533288)

Formula C₁₆H₁₀Cl₂N₂O₃

MW 349.17

InChIKey UKUCOACKXFNNOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

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 4.56

logP 5.0856

PSA 74.82

MR 92.17

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.98142

PM7_Total_Energy_ev -3887.45497

PM7_Electronic_Energy_ev -26076.51861

PM7_Dipole_Debye 8.74966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.985

PM7_LUMO_Energy_ev -1.662

PM7_COSMO_Area_square_ang 329.06

PM7_COSMO_Volue_cubic_ang 364.59

PM7_Electron_Affinity_ev 1.662

PM7_Ionization_Energy_ev 7.985

PM7_Energy_Gap_ev 6.323

PM7_Global_Hardness_ev 3.1615

PM7_Global_Softness_ev 0.3163055511624229

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.790375

PM7_Electrophilicity_ev 3.6796065554325477

OPENEYE_Name 5,6-dichloro-2-[4-(1-nitrosovinyl)phenyl]isoindole-1,3-diol

SMILES c1cc(ccc1C(=C)N=O)n2c(c3cc(c(cc3c2O)Cl)Cl)O

Canonical_SMILES O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)cc(c(c2)Cl)Cl

InChI 1/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,21-22H,1H2

InChI_3D 1S/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,21-22H,1H2

AuxInfo 1/0/N:16,1,2,3,4,5,6,15,9,10,7,8,11,12,13,14,22,23,17,18,19,20,21/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(21,22)/rA:33nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHH/rB:;d1;s2;;;s5;s6s7;s1d2;s3d4;d5;d6s11;d7;d8;s9;d15;s15;s10s13s14;s13;s14;d17;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s19;s20;/rC:5.7987,-1.371,0;5.7986,.364,0;4.7935,-1.371,0;4.7934,.364,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7962,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7962,-1.3693,0;-.8675,.4975,0;-.8653,-1.507,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;.8677,-2.0037,0;8.2961,.3627,0;7.5461,.7957,0;2.6683,1.6336,0;3.4918,-2.3735,0;

Duplicates CHEMBL5191018_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t1.sdf

Formula	C₁₆H₁₀Cl₂N₂O₃
MW	349.17
InChIKey	UKUCOACKXFNNOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
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	4.56
logP	5.0856
PSA	74.82
MR	92.17
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.98142
PM7_Total_Energy_ev	-3887.45497
PM7_Electronic_Energy_ev	-26076.51861
PM7_Dipole_Debye	8.74966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.985
PM7_LUMO_Energy_ev	-1.662
PM7_COSMO_Area_square_ang	329.06
PM7_COSMO_Volue_cubic_ang	364.59
PM7_Electron_Affinity_ev	1.662
PM7_Ionization_Energy_ev	7.985
PM7_Energy_Gap_ev	6.323
PM7_Global_Hardness_ev	3.1615
PM7_Global_Softness_ev	0.3163055511624229
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.790375
PM7_Electrophilicity_ev	3.6796065554325477
OPENEYE_Name	5,6-dichloro-2-[4-(1-nitrosovinyl)phenyl]isoindole-1,3-diol
SMILES	c1cc(ccc1C(=C)N=O)n2c(c3cc(c(cc3c2O)Cl)Cl)O
Canonical_SMILES	O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)cc(c(c2)Cl)Cl
InChI	1/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,21-22H,1H2
InChI_3D	1S/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,21-22H,1H2
AuxInfo	1/0/N:16,1,2,3,4,5,6,15,9,10,7,8,11,12,13,14,22,23,17,18,19,20,21/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(21,22)/rA:33nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHH/rB:;d1;s2;;;s5;s6s7;s1d2;s3d4;d5;d6s11;d7;d8;s9;d15;s15;s10s13s14;s13;s14;d17;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s19;s20;/rC:5.7987,-1.371,0;5.7986,.364,0;4.7935,-1.371,0;4.7934,.364,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7962,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7962,-1.3693,0;-.8675,.4975,0;-.8653,-1.507,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;.8677,-2.0037,0;8.2961,.3627,0;7.5461,.7957,0;2.6683,1.6336,0;3.4918,-2.3735,0;
Duplicates	CHEMBL5191018_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t1.sdf