CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193527_s0 (2536032)

Formula C₂₄H₂₉ClO₈

MW 480.94

InChIKey BPCLCOBKQQRABF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.7469

PSA 122.52

MR 116.377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.34056

PM7_Total_Energy_ev -5964.43021

PM7_Electronic_Energy_ev -56725.40212

PM7_Dipole_Debye 5.5526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 423.76

PM7_COSMO_Volue_cubic_ang 539.06

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 2.7020932022231725

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

SMILES c1cc(ccc1CCC(=O)OC23C4CC5(C(C(=O)O4)O)C(CCC5(C2(COC3O)C)O)C)Cl

Canonical_SMILES O=C(O[C@]12[C@@H](O)OC[C@@]2(C)[C@@]2([C@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O)CCc1ccc(cc1)Cl

InChI 1/C24H29ClO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,20,27,29-30H,5,8-12H2,1-2H3

InChI_3D 1S/C24H29ClO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,20,27,29-30H,5,8-12H2,1-2H3/t13-,16-,18+,20+,21+,22-,23+,24+/m1/s1

AuxInfo 1/0/N:21,22,1,2,23,3,4,24,9,10,11,12,14,5,6,15,8,13,7,16,18,17,19,20,33,26,29,25,30,31,28,27,32/E:(3,4)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;s7;s9;s11;;s11s13s14;s12;s10s17s18;s15s16s18;s14;s18;s5;s8s23;d7;d8;s7s15;s12s16;s13;s16;s19;s8s20;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.1089,-7.2698,0;0,-3,0;-4.1713,-4.6554,0;-3.5021,-3.9122,0;-1.8841,-5.9013,0;-1.366,-2.9612,0;-2.901,-6.2916,0;-3.6713,-5.5214,0;-.9706,-5.4945,0;-.057,-3.9122,0;-2.6931,-5.3135,0;-1.675,-3.9122,0;-2.5886,-4.319,0;-.866,-4.5,0;-5.27,-6.2332,0;-1.7796,-4.9067,0;0,-1,0;0,-2,0;-4.06,-7.5788,0;.866,-3.5,0;-2.3658,-7.9389,0;-.366,-2.9612,0;-1.1893,-6.6555,0;.443,-4.7782,0;-2.5886,-2.569,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5058,-4.2838,0;-4.5758,-4.9493,0;-3.2521,-3.4792,0;-3.9066,-3.6183,0;-2.2438,-6.2486,0;-1.6045,-6.3158,0;-1.3138,-2.4639,0;-1.8551,-2.8572,0;-3.3901,-6.1877,0;-3.5168,-5.9969,0;-.4718,-5.4596,0;.3998,-3.7088,0;-5.0666,-6.6899,0;-5.4733,-5.7764,0;-5.7267,-6.4365,0;-2.2768,-4.8545,0;-1.2823,-4.959,0;-1.8318,-5.404,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-1.0348,-7.131,0;.943,-4.7782,0;-3.0216,-2.319,0;

Duplicates CHEMBL5193527_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193527_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193527_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193527_s0.sdf

Formula	C₂₄H₂₉ClO₈
MW	480.94
InChIKey	BPCLCOBKQQRABF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.7469
PSA	122.52
MR	116.377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.34056
PM7_Total_Energy_ev	-5964.43021
PM7_Electronic_Energy_ev	-56725.40212
PM7_Dipole_Debye	5.5526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	423.76
PM7_COSMO_Volue_cubic_ang	539.06
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	2.7020932022231725
OPENEYE_Name	[(1~{R},2~{R},5~{R},6~{S},9~{S},10~{S},14~{R})-5,9,14-trihydroxy-2,6-dimethyl-13-oxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 3-(4-chlorophenyl)propanoate
SMILES	c1cc(ccc1CCC(=O)OC23C4CC5(C(C(=O)O4)O)C(CCC5(C2(COC3O)C)O)C)Cl
Canonical_SMILES	O=C(O[C@]12[C@@H](O)OC[C@@]2(C)[C@@]2([C@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O)CCc1ccc(cc1)Cl
InChI	1/C24H29ClO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,20,27,29-30H,5,8-12H2,1-2H3
InChI_3D	1S/C24H29ClO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,20,27,29-30H,5,8-12H2,1-2H3/t13-,16-,18+,20+,21+,22-,23+,24+/m1/s1
AuxInfo	1/0/N:21,22,1,2,23,3,4,24,9,10,11,12,14,5,6,15,8,13,7,16,18,17,19,20,33,26,29,25,30,31,28,27,32/E:(3,4)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;s7;s9;s11;;s11s13s14;s12;s10s17s18;s15s16s18;s14;s18;s5;s8s23;d7;d8;s7s15;s12s16;s13;s16;s19;s8s20;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.1089,-7.2698,0;0,-3,0;-4.1713,-4.6554,0;-3.5021,-3.9122,0;-1.8841,-5.9013,0;-1.366,-2.9612,0;-2.901,-6.2916,0;-3.6713,-5.5214,0;-.9706,-5.4945,0;-.057,-3.9122,0;-2.6931,-5.3135,0;-1.675,-3.9122,0;-2.5886,-4.319,0;-.866,-4.5,0;-5.27,-6.2332,0;-1.7796,-4.9067,0;0,-1,0;0,-2,0;-4.06,-7.5788,0;.866,-3.5,0;-2.3658,-7.9389,0;-.366,-2.9612,0;-1.1893,-6.6555,0;.443,-4.7782,0;-2.5886,-2.569,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5058,-4.2838,0;-4.5758,-4.9493,0;-3.2521,-3.4792,0;-3.9066,-3.6183,0;-2.2438,-6.2486,0;-1.6045,-6.3158,0;-1.3138,-2.4639,0;-1.8551,-2.8572,0;-3.3901,-6.1877,0;-3.5168,-5.9969,0;-.4718,-5.4596,0;.3998,-3.7088,0;-5.0666,-6.6899,0;-5.4733,-5.7764,0;-5.7267,-6.4365,0;-2.2768,-4.8545,0;-1.2823,-4.959,0;-1.8318,-5.404,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-1.0348,-7.131,0;.943,-4.7782,0;-3.0216,-2.319,0;
Duplicates	CHEMBL5193527_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193527_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193527_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193527_s0.sdf