CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192471 (2534859)

Formula C₃₃H₃₄Cl₂O₁₀

MW 661.53

InChIKey ISAKKGHDPLJOSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.5

logP 3.763

PSA 145.66

MR 160.619

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.44689

PM7_Total_Energy_ev -7999.28125

PM7_Electronic_Energy_ev -84450.96285

PM7_Dipole_Debye 4.98319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 582.26

PM7_COSMO_Volue_cubic_ang 729.27

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 2.8737355660071358

OPENEYE_Name [(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-10-[3-(4-chlorophenyl)propanoyloxy]-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] 3-(4-chlorophenyl)propanoate

SMILES c1cc(ccc1CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)OC(=O)CCc6ccc(cc6)Cl)C)O)C)Cl

Canonical_SMILES Clc1ccc(cc1)CCC(=O)O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)OC(=O)CCc1ccc(cc1)Cl)C

InChI 1/C33H34Cl2O10/c1-18-15-23(43-25(36)13-7-19-3-9-21(34)10-4-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)14-8-20-5-11-22(35)12-6-20/h3-6,9-12,18,23-24,27,38,41H,7-8,13-17H2,1-2H3

InChI_3D 1S/C33H34Cl2O10/c1-18-15-23(43-25(36)13-7-19-3-9-21(34)10-4-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)14-8-20-5-11-22(35)12-6-20/h3-6,9-12,18,23-24,27,38,41H,7-8,13-17H2,1-2H3/t18-,23-,24-,27+,30-,31+,32-,33+/m1/s1

AuxInfo 1/0/N:28,29,1,2,3,4,30,31,5,6,7,8,32,33,17,18,19,21,9,10,11,12,23,22,15,16,20,13,14,26,25,24,27,44,45,36,37,40,34,35,41,38,42,39,43/E:(3,4)(5,6)(9,10)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s13;s17;s18;s17;s14s22;s18s20s21;s19s24;s23s25s26;s21;s26;s9;s10;s15s30;s16s31;d13;d14;d15;d16;s14s19;s13s22;s20;s27;s15s23;s16s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;9.1904,-2.7075,0;9.1904,-4.4425,0;-.8675,1.5027,0;.8675,1.5027,0;10.1956,-2.7075,0;10.1956,-4.4425,0;;8.6929,-3.575,0;0,2.0104,0;10.7033,-3.575,0;5.5145,-5.8319,0;3.8496,-3.5274,0;0,-3,0;5.6929,-3.575,0;.6581,-6.2281,0;3.2618,-6.1635,0;2.2404,-3.3583,0;6.2092,-6.5513,0;1.5241,-6.7281,0;3.8496,-5.3545,0;.866,-5.25,0;3.4429,-4.441,0;2.2673,-6.059,0;2.4483,-4.3365,0;1.8605,-5.1455,0;.4955,-8.1439,0;2.8551,-5.25,0;0,-1,0;7.6929,-3.575,0;0,-2,0;6.6929,-3.575,0;5.7902,-4.8707,0;4.8277,-3.3195,0;-.866,-3.5,0;5.1929,-2.7089,0;3.1064,-2.8583,0;4.5443,-6.0739,0;5.4899,-7.2459,0;1.3605,-4.2794,0;.866,-3.5,0;5.1929,-4.441,0;0,3.0104,0;11.7033,-3.575,0;-1.3001,.2469,0;1.3001,.2469,0;8.9397,-2.2748,0;8.9397,-4.8751,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.4443,-2.2737,0;10.4443,-4.8762,0;.1826,-6.0736,0;.4547,-6.6849,0;3.124,-6.6442,0;3.7112,-6.3827,0;2.0371,-2.9015,0;1.7649,-3.5128,0;6.5689,-6.204,0;1.8957,-7.0627,0;4.2641,-5.0749,0;.3688,-5.1977,0;.9,-8.4378,0;.091,-7.85,0;.2016,-8.5484,0;2.3983,-5.4534,0;3.3118,-5.0466,0;3.0584,-5.7068,0;-.5,-1,0;.5,-1,0;7.6929,-4.075,0;7.6929,-3.075,0;-.5,-2,0;.5,-2,0;6.6929,-3.075,0;6.6929,-4.075,0;5.0092,-7.1081,0;.8605,-4.2794,0;

Duplicates CHEMBL5192471

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192471.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192471.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192471.sdf

Formula	C₃₃H₃₄Cl₂O₁₀
MW	661.53
InChIKey	ISAKKGHDPLJOSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.5
logP	3.763
PSA	145.66
MR	160.619
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.44689
PM7_Total_Energy_ev	-7999.28125
PM7_Electronic_Energy_ev	-84450.96285
PM7_Dipole_Debye	4.98319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	582.26
PM7_COSMO_Volue_cubic_ang	729.27
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	2.8737355660071358
OPENEYE_Name	[(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-10-[3-(4-chlorophenyl)propanoyloxy]-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] 3-(4-chlorophenyl)propanoate
SMILES	c1cc(ccc1CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)OC(=O)CCc6ccc(cc6)Cl)C)O)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CCC(=O)O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)OC(=O)CCc1ccc(cc1)Cl)C
InChI	1/C33H34Cl2O10/c1-18-15-23(43-25(36)13-7-19-3-9-21(34)10-4-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)14-8-20-5-11-22(35)12-6-20/h3-6,9-12,18,23-24,27,38,41H,7-8,13-17H2,1-2H3
InChI_3D	1S/C33H34Cl2O10/c1-18-15-23(43-25(36)13-7-19-3-9-21(34)10-4-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)14-8-20-5-11-22(35)12-6-20/h3-6,9-12,18,23-24,27,38,41H,7-8,13-17H2,1-2H3/t18-,23-,24-,27+,30-,31+,32-,33+/m1/s1
AuxInfo	1/0/N:28,29,1,2,3,4,30,31,5,6,7,8,32,33,17,18,19,21,9,10,11,12,23,22,15,16,20,13,14,26,25,24,27,44,45,36,37,40,34,35,41,38,42,39,43/E:(3,4)(5,6)(9,10)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s13;s17;s18;s17;s14s22;s18s20s21;s19s24;s23s25s26;s21;s26;s9;s10;s15s30;s16s31;d13;d14;d15;d16;s14s19;s13s22;s20;s27;s15s23;s16s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;9.1904,-2.7075,0;9.1904,-4.4425,0;-.8675,1.5027,0;.8675,1.5027,0;10.1956,-2.7075,0;10.1956,-4.4425,0;;8.6929,-3.575,0;0,2.0104,0;10.7033,-3.575,0;5.5145,-5.8319,0;3.8496,-3.5274,0;0,-3,0;5.6929,-3.575,0;.6581,-6.2281,0;3.2618,-6.1635,0;2.2404,-3.3583,0;6.2092,-6.5513,0;1.5241,-6.7281,0;3.8496,-5.3545,0;.866,-5.25,0;3.4429,-4.441,0;2.2673,-6.059,0;2.4483,-4.3365,0;1.8605,-5.1455,0;.4955,-8.1439,0;2.8551,-5.25,0;0,-1,0;7.6929,-3.575,0;0,-2,0;6.6929,-3.575,0;5.7902,-4.8707,0;4.8277,-3.3195,0;-.866,-3.5,0;5.1929,-2.7089,0;3.1064,-2.8583,0;4.5443,-6.0739,0;5.4899,-7.2459,0;1.3605,-4.2794,0;.866,-3.5,0;5.1929,-4.441,0;0,3.0104,0;11.7033,-3.575,0;-1.3001,.2469,0;1.3001,.2469,0;8.9397,-2.2748,0;8.9397,-4.8751,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.4443,-2.2737,0;10.4443,-4.8762,0;.1826,-6.0736,0;.4547,-6.6849,0;3.124,-6.6442,0;3.7112,-6.3827,0;2.0371,-2.9015,0;1.7649,-3.5128,0;6.5689,-6.204,0;1.8957,-7.0627,0;4.2641,-5.0749,0;.3688,-5.1977,0;.9,-8.4378,0;.091,-7.85,0;.2016,-8.5484,0;2.3983,-5.4534,0;3.3118,-5.0466,0;3.0584,-5.7068,0;-.5,-1,0;.5,-1,0;7.6929,-4.075,0;7.6929,-3.075,0;-.5,-2,0;.5,-2,0;6.6929,-3.075,0;6.6929,-4.075,0;5.0092,-7.1081,0;.8605,-4.2794,0;
Duplicates	CHEMBL5192471
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192471.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192471.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192471.sdf