CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197702 (2540604)

Formula C₂₃H₂₈Cl₃NO₄

MW 488.84

InChIKey ILVWVYRWEQPVBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 7.2

logP 6.4894

PSA 66.84

MR 129.558

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.17818

PM7_Total_Energy_ev -5371.18023

PM7_Electronic_Energy_ev -48750.17006

PM7_Dipole_Debye 4.91165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 461.15

PM7_COSMO_Volue_cubic_ang 569.82

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.7075

PM7_Electronigativity_ev 5.7075

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.8382887062566278

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

SMILES c1c2c(c(c(c1Cl)O)CCCCCC)OC3(C2=O)C(=C(C(=O)N3CCCCCC)Cl)Cl

Canonical_SMILES CCCCCCN1C(=O)C(=C([C@@]21Oc1c(C2=O)cc(c(c1CCCCCC)O)Cl)Cl)Cl

InChI 1/C23H28Cl3NO4/c1-3-5-7-9-11-14-18(28)16(24)13-15-19(14)31-23(21(15)29)20(26)17(25)22(30)27(23)12-10-8-6-4-2/h13,28H,3-12H2,1-2H3

InChI_3D 1S/C23H28Cl3NO4/c1-3-5-7-9-11-14-18(28)16(24)13-15-19(14)31-23(21(15)29)20(26)17(25)22(30)27(23)12-10-8-6-4-2/h13,28H,3-12H2,1-2H3/t23-/m1/s1

AuxInfo 1/0/N:12,13,15,16,18,19,20,21,17,22,14,23,1,3,2,6,8,5,4,9,7,10,11,29,30,31,24,28,25,26,27/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s1d5;s2;;d8;s8;s7s9;;;s3;s12;s13;s14;s15;s16;s17s18;s19;s21;s22;s10s11s23;d7;d10;s4s11;s5;s6;s8;s9;s1;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:.8737,1.5067,0;1.7426,.9968,0;.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;.8151,-6.5041,0;1.8584,7.721,0;.8554,-1.5043,0;.8232,-5.5041,0;2.1591,6.7673,0;.8474,-2.5042,0;.8312,-4.5042,0;2.4598,5.8136,0;.8393,-3.5042,0;2.7606,4.8599,0;3.0613,3.9062,0;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;.8755,2.0067,0;.3151,-6.5001,0;1.3151,-6.5081,0;.8111,-7.0041,0;1.3815,7.5707,0;2.3352,7.8714,0;1.708,8.1979,0;1.3554,-1.5083,0;.3555,-1.5002,0;.3232,-5.5001,0;1.3232,-5.5082,0;2.636,6.9177,0;1.6823,6.617,0;1.3474,-2.5083,0;.3474,-2.5002,0;.3313,-4.5001,0;1.3312,-4.5082,0;2.9367,5.964,0;1.983,5.6633,0;1.3393,-3.5082,0;.3393,-3.5002,0;3.2374,5.0103,0;2.2837,4.7095,0;3.5382,4.0566,0;2.5844,3.7558,0;3.8389,3.1029,0;2.8852,2.8021,0;-.871,-.9956,0;

Duplicates CHEMBL5197702

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197702.sdf

Formula	C₂₃H₂₈Cl₃NO₄
MW	488.84
InChIKey	ILVWVYRWEQPVBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	7.2
logP	6.4894
PSA	66.84
MR	129.558
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.17818
PM7_Total_Energy_ev	-5371.18023
PM7_Electronic_Energy_ev	-48750.17006
PM7_Dipole_Debye	4.91165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	461.15
PM7_COSMO_Volue_cubic_ang	569.82
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.7075
PM7_Electronigativity_ev	5.7075
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.8382887062566278
OPENEYE_Name	(2~{S})-3',4',5-trichloro-1',7-dihexyl-6-hydroxy-spiro[benzofuran-2,5'-pyrrole]-2',3-dione
SMILES	c1c2c(c(c(c1Cl)O)CCCCCC)OC3(C2=O)C(=C(C(=O)N3CCCCCC)Cl)Cl
Canonical_SMILES	CCCCCCN1C(=O)C(=C([C@@]21Oc1c(C2=O)cc(c(c1CCCCCC)O)Cl)Cl)Cl
InChI	1/C23H28Cl3NO4/c1-3-5-7-9-11-14-18(28)16(24)13-15-19(14)31-23(21(15)29)20(26)17(25)22(30)27(23)12-10-8-6-4-2/h13,28H,3-12H2,1-2H3
InChI_3D	1S/C23H28Cl3NO4/c1-3-5-7-9-11-14-18(28)16(24)13-15-19(14)31-23(21(15)29)20(26)17(25)22(30)27(23)12-10-8-6-4-2/h13,28H,3-12H2,1-2H3/t23-/m1/s1
AuxInfo	1/0/N:12,13,15,16,18,19,20,21,17,22,14,23,1,3,2,6,8,5,4,9,7,10,11,29,30,31,24,28,25,26,27/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s1d5;s2;;d8;s8;s7s9;;;s3;s12;s13;s14;s15;s16;s17s18;s19;s21;s22;s10s11s23;d7;d10;s4s11;s5;s6;s8;s9;s1;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:.8737,1.5067,0;1.7426,.9968,0;.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;.8151,-6.5041,0;1.8584,7.721,0;.8554,-1.5043,0;.8232,-5.5041,0;2.1591,6.7673,0;.8474,-2.5042,0;.8312,-4.5042,0;2.4598,5.8136,0;.8393,-3.5042,0;2.7606,4.8599,0;3.0613,3.9062,0;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;.8755,2.0067,0;.3151,-6.5001,0;1.3151,-6.5081,0;.8111,-7.0041,0;1.3815,7.5707,0;2.3352,7.8714,0;1.708,8.1979,0;1.3554,-1.5083,0;.3555,-1.5002,0;.3232,-5.5001,0;1.3232,-5.5082,0;2.636,6.9177,0;1.6823,6.617,0;1.3474,-2.5083,0;.3474,-2.5002,0;.3313,-4.5001,0;1.3312,-4.5082,0;2.9367,5.964,0;1.983,5.6633,0;1.3393,-3.5082,0;.3393,-3.5002,0;3.2374,5.0103,0;2.2837,4.7095,0;3.5382,4.0566,0;2.5844,3.7558,0;3.8389,3.1029,0;2.8852,2.8021,0;-.871,-.9956,0;
Duplicates	CHEMBL5197702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197702.sdf