CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186036 (2527856)

Formula C₁₉H₁₂Cl₃NO₄

MW 424.67

InChIKey XREFSNXRAXENMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.2949

PSA 66.84

MR 105.974

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.28295

PM7_Total_Energy_ev -4662.15516

PM7_Electronic_Energy_ev -37585.28322

PM7_Dipole_Debye 4.59335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 344.24

PM7_COSMO_Volue_cubic_ang 440.3

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -5.6545

PM7_Electronigativity_ev 5.6545

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 3.796861447571547

OPENEYE_Name (2~{S})-1'-benzyl-3',4',5-trichloro-6-hydroxy-7-methyl-spiro[benzofuran-2,5'-pyrrole]-2',3-dione

SMILES c1ccc(cc1)CN2C(=O)C(=C(C23C(=O)c4cc(c(c(c4O3)C)O)Cl)Cl)Cl

Canonical_SMILES ClC1=C(Cl)[C@@]2(N(C1=O)Cc1ccccc1)Oc1c(C2=O)cc(c(c1C)O)Cl

InChI 1/C19H12Cl3NO4/c1-9-14(24)12(20)7-11-15(9)27-19(17(11)25)16(22)13(21)18(26)23(19)8-10-5-3-2-4-6-10/h2-7,24H,8H2,1H3

InChI_3D 1S/C19H12Cl3NO4/c1-9-14(24)12(20)7-11-15(9)27-19(17(11)25)16(22)13(21)18(26)23(19)8-10-5-3-2-4-6-10/h2-7,24H,8H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,19,9,8,7,12,14,11,10,15,13,16,17,25,26,27,20,24,21,22,23/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCCCNOOOOClClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s7d9;s9;s6d11;s7;;d14;s14;s13s15;s9;s8;s16s17s19;d13;d16;s10s17;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s24;/rC:2.4567,5.8235,0;3.4337,5.6099,0;1.779,5.0882,0;3.736,4.6513,0;2.0813,4.1295,0;.8737,1.5067,0;1.7426,.9968,0;3.0613,3.9062,0;.8635,-.5043,0;1.7359,-.0135,0;;.0051,1.0055,0;2.7055,1.3024,0;4.833,-.0409,0;3.8741,-.3433,0;4.8418,.9646,0;3.2901,.4752,0;.8554,-1.5043,0;3.362,2.9525,0;3.8883,1.2835,0;3.024,2.2503,0;5.6559,1.5453,0;2.6946,-.3321,0;-.8685,-.4956,0;-.8596,1.5078,0;5.6369,-.6357,0;3.5569,-1.2917,0;2.3064,6.3004,0;3.7709,5.9791,0;1.291,5.1971,0;4.2244,4.5445,0;1.7424,3.7619,0;.8755,2.0067,0;1.3554,-1.5083,0;.3555,-1.5002,0;.8514,-2.0043,0;3.8389,3.1029,0;2.8852,2.8021,0;-.871,-.9956,0;

Duplicates CHEMBL5186036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186036.sdf

Formula	C₁₉H₁₂Cl₃NO₄
MW	424.67
InChIKey	XREFSNXRAXENMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.2949
PSA	66.84
MR	105.974
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.28295
PM7_Total_Energy_ev	-4662.15516
PM7_Electronic_Energy_ev	-37585.28322
PM7_Dipole_Debye	4.59335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	344.24
PM7_COSMO_Volue_cubic_ang	440.3
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-5.6545
PM7_Electronigativity_ev	5.6545
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	3.796861447571547
OPENEYE_Name	(2~{S})-1'-benzyl-3',4',5-trichloro-6-hydroxy-7-methyl-spiro[benzofuran-2,5'-pyrrole]-2',3-dione
SMILES	c1ccc(cc1)CN2C(=O)C(=C(C23C(=O)c4cc(c(c(c4O3)C)O)Cl)Cl)Cl
Canonical_SMILES	ClC1=C(Cl)[C@@]2(N(C1=O)Cc1ccccc1)Oc1c(C2=O)cc(c(c1C)O)Cl
InChI	1/C19H12Cl3NO4/c1-9-14(24)12(20)7-11-15(9)27-19(17(11)25)16(22)13(21)18(26)23(19)8-10-5-3-2-4-6-10/h2-7,24H,8H2,1H3
InChI_3D	1S/C19H12Cl3NO4/c1-9-14(24)12(20)7-11-15(9)27-19(17(11)25)16(22)13(21)18(26)23(19)8-10-5-3-2-4-6-10/h2-7,24H,8H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,19,9,8,7,12,14,11,10,15,13,16,17,25,26,27,20,24,21,22,23/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCCCNOOOOClClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s7d9;s9;s6d11;s7;;d14;s14;s13s15;s9;s8;s16s17s19;d13;d16;s10s17;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s24;/rC:2.4567,5.8235,0;3.4337,5.6099,0;1.779,5.0882,0;3.736,4.6513,0;2.0813,4.1295,0;.8737,1.5067,0;1.7426,.9968,0;3.0613,3.9062,0;.8635,-.5043,0;1.7359,-.0135,0;;.0051,1.0055,0;2.7055,1.3024,0;4.833,-.0409,0;3.8741,-.3433,0;4.8418,.9646,0;3.2901,.4752,0;.8554,-1.5043,0;3.362,2.9525,0;3.8883,1.2835,0;3.024,2.2503,0;5.6559,1.5453,0;2.6946,-.3321,0;-.8685,-.4956,0;-.8596,1.5078,0;5.6369,-.6357,0;3.5569,-1.2917,0;2.3064,6.3004,0;3.7709,5.9791,0;1.291,5.1971,0;4.2244,4.5445,0;1.7424,3.7619,0;.8755,2.0067,0;1.3554,-1.5083,0;.3555,-1.5002,0;.8514,-2.0043,0;3.8389,3.1029,0;2.8852,2.8021,0;-.871,-.9956,0;
Duplicates	CHEMBL5186036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186036.sdf