CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188342 (2530316)

Formula C₂₅H₃₄O₆S

MW 462.6

InChIKey VCBOTVWPAYGZEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.2869

PSA 87.28

MR 124.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.75117

PM7_Total_Energy_ev -5478.7033

PM7_Electronic_Energy_ev -52471.19948

PM7_Dipole_Debye 1.86677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 450

PM7_COSMO_Volue_cubic_ang 559.73

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 3.092313956761626

OPENEYE_Name [(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-8-isopropyl-1,5-dimethyl-10-methylsulfonyloxy-11-oxatricyclo[6.2.1.0^{2,6}]undecan-7-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C3C(CCC3C)C4(C(CC2(O4)C(C)C)OS(=O)(=O)C)C

Canonical_SMILES O=C(O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@@]2(O[C@]1(C[C@H]2OS(=O)(=O)C)C(C)C)C)/C=C/c1ccccc1

InChI 1/C25H34O6S/c1-16(2)25-15-20(30-32(5,27)28)24(4,31-25)19-13-11-17(3)22(19)23(25)29-21(26)14-12-18-9-7-6-8-10-18/h6-10,12,14,16-17,19-20,22-23H,11,13,15H2,1-5H3

InChI_3D 1S/C25H34O6S/c1-16(2)25-15-20(30-32(5,27)28)24(4,31-25)19-13-11-17(3)22(19)23(25)29-21(26)14-12-18-9-7-6-8-10-18/h6-10,12,14,16-17,19-20,22-23H,11,13,15H2,1-5H3/b14-12+/t17-,19-,20-,22-,23+,24+,25-/m1/s1

AuxInfo 1/0/N:22,23,20,21,24,1,2,3,4,5,11,7,10,8,12,25,15,6,13,16,9,14,17,19,18,26,27,28,30,31,29,32/E:(1,2)(7,8)(9,10)(27,28)/CRV:32.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;;s10;s13;s11s14;s12;s14;s12s17;s13s16;s15;s19;;;;s18s22s23;d9;;;s18s19;s9s17;s16;s24d27d28s31;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:-.9194,8.2876,0;-1.6878,7.6476,0;.021,7.9476,0;-1.514,6.6575,0;.1949,6.9575,0;-.5718,6.3075,0;-.3988,5.3225,0;-1.1654,4.6803,0;-.9924,3.6954,0;-.9137,-.41,0;;-3.5344,1.7069,0;-1.586,.3323,0;-1.0879,1.2011,0;-.1078,.9957,0;-3.5394,.7023,0;-1.586,2.0682,0;-2.5906,2.0682,0;-2.5961,.3323,0;.8922,.9987,0;-2.9213,-1.3872,0;-3.8921,3.6073,0;-3.0905,4.7724,0;-7.2588,1.1807,0;-2.9087,3.789,0;-.053,3.3527,0;-6.1394,2.0449,0;-6.3945,.0613,0;-1.9909,1.1408,0;-1.7589,3.0531,0;-5.2751,.9255,0;-6.2669,1.0531,0;-1.0059,8.78,0;-2.1573,7.8196,0;.4038,8.2693,0;-1.8982,6.3375,0;.6651,6.7876,0;.0709,5.1512,0;-1.6351,4.8516,0;-.6624,-.8423,0;-1.3174,-.7051,0;.4888,.1054,0;.1559,-.4751,0;-4.0309,1.6478,0;-3.6543,2.1923,0;-1.0889,.386,0;-.7941,1.6057,0;-.057,1.4931,0;-3.6635,.218,0;-1.1159,2.2385,0;.8907,1.4987,0;.8937,.4987,0;1.3922,1.0003,0;-2.43,-1.4801,0;-3.0142,-1.8785,0;-3.4126,-1.2943,0;-3.983,4.0989,0;-3.8012,3.1156,0;-4.3837,3.5164,0;-2.5988,4.8633,0;-3.5822,4.6815,0;-3.1814,5.264,0;-7.3225,.6848,0;-7.7547,1.2445,0;-7.195,1.6766,0;-2.4171,3.8799,0;

Duplicates CHEMBL5188342

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188342.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188342.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188342.sdf

Formula	C₂₅H₃₄O₆S
MW	462.6
InChIKey	VCBOTVWPAYGZEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.2869
PSA	87.28
MR	124.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.75117
PM7_Total_Energy_ev	-5478.7033
PM7_Electronic_Energy_ev	-52471.19948
PM7_Dipole_Debye	1.86677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	450
PM7_COSMO_Volue_cubic_ang	559.73
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	3.092313956761626
OPENEYE_Name	[(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-8-isopropyl-1,5-dimethyl-10-methylsulfonyloxy-11-oxatricyclo[6.2.1.0^{2,6}]undecan-7-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C3C(CCC3C)C4(C(CC2(O4)C(C)C)OS(=O)(=O)C)C
Canonical_SMILES	O=C(O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@@]2(O[C@]1(C[C@H]2OS(=O)(=O)C)C(C)C)C)/C=C/c1ccccc1
InChI	1/C25H34O6S/c1-16(2)25-15-20(30-32(5,27)28)24(4,31-25)19-13-11-17(3)22(19)23(25)29-21(26)14-12-18-9-7-6-8-10-18/h6-10,12,14,16-17,19-20,22-23H,11,13,15H2,1-5H3
InChI_3D	1S/C25H34O6S/c1-16(2)25-15-20(30-32(5,27)28)24(4,31-25)19-13-11-17(3)22(19)23(25)29-21(26)14-12-18-9-7-6-8-10-18/h6-10,12,14,16-17,19-20,22-23H,11,13,15H2,1-5H3/b14-12+/t17-,19-,20-,22-,23+,24+,25-/m1/s1
AuxInfo	1/0/N:22,23,20,21,24,1,2,3,4,5,11,7,10,8,12,25,15,6,13,16,9,14,17,19,18,26,27,28,30,31,29,32/E:(1,2)(7,8)(9,10)(27,28)/CRV:32.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;;s10;s13;s11s14;s12;s14;s12s17;s13s16;s15;s19;;;;s18s22s23;d9;;;s18s19;s9s17;s16;s24d27d28s31;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:-.9194,8.2876,0;-1.6878,7.6476,0;.021,7.9476,0;-1.514,6.6575,0;.1949,6.9575,0;-.5718,6.3075,0;-.3988,5.3225,0;-1.1654,4.6803,0;-.9924,3.6954,0;-.9137,-.41,0;;-3.5344,1.7069,0;-1.586,.3323,0;-1.0879,1.2011,0;-.1078,.9957,0;-3.5394,.7023,0;-1.586,2.0682,0;-2.5906,2.0682,0;-2.5961,.3323,0;.8922,.9987,0;-2.9213,-1.3872,0;-3.8921,3.6073,0;-3.0905,4.7724,0;-7.2588,1.1807,0;-2.9087,3.789,0;-.053,3.3527,0;-6.1394,2.0449,0;-6.3945,.0613,0;-1.9909,1.1408,0;-1.7589,3.0531,0;-5.2751,.9255,0;-6.2669,1.0531,0;-1.0059,8.78,0;-2.1573,7.8196,0;.4038,8.2693,0;-1.8982,6.3375,0;.6651,6.7876,0;.0709,5.1512,0;-1.6351,4.8516,0;-.6624,-.8423,0;-1.3174,-.7051,0;.4888,.1054,0;.1559,-.4751,0;-4.0309,1.6478,0;-3.6543,2.1923,0;-1.0889,.386,0;-.7941,1.6057,0;-.057,1.4931,0;-3.6635,.218,0;-1.1159,2.2385,0;.8907,1.4987,0;.8937,.4987,0;1.3922,1.0003,0;-2.43,-1.4801,0;-3.0142,-1.8785,0;-3.4126,-1.2943,0;-3.983,4.0989,0;-3.8012,3.1156,0;-4.3837,3.5164,0;-2.5988,4.8633,0;-3.5822,4.6815,0;-3.1814,5.264,0;-7.3225,.6848,0;-7.7547,1.2445,0;-7.195,1.6766,0;-2.4171,3.8799,0;
Duplicates	CHEMBL5188342
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188342.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188342.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188342.sdf