CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191184 (2533477)

Formula C₂₇H₃₆O₈S

MW 520.64

InChIKey WSHDHCRCRXFEGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 4.8301

PSA 113.58

MR 135.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.77127

PM7_Total_Energy_ev -6341.85623

PM7_Electronic_Energy_ev -61231.94775

PM7_Dipole_Debye 3.97283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 512.76

PM7_COSMO_Volue_cubic_ang 619.88

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 3.112024525227554

OPENEYE_Name [(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-8-isopropyl-1,5-dimethyl-10-(2-methylsulfonyloxyacetyl)oxy-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)OC(=O)COS(=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]2OC(=O)COS(=O)(=O)C)C(C)C)C)/C=C/c1ccccc1

InChI 1/C27H36O8S/c1-17(2)27-15-21(33-23(29)16-32-36(5,30)31)26(4,35-27)20-13-11-18(3)24(20)25(27)34-22(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21,24-25H,11,13,15-16H2,1-5H3

InChI_3D 1S/C27H36O8S/c1-17(2)27-15-21(33-23(29)16-32-36(5,30)31)26(4,35-27)20-13-11-18(3)24(20)25(27)34-22(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21,24-25H,11,13,15-16H2,1-5H3/b14-12+/t18-,20-,21-,24-,25+,26+,27-/m1/s1

AuxInfo 1/0/N:23,24,21,22,25,1,2,3,4,5,12,7,11,8,13,26,27,16,6,14,17,9,10,15,18,20,19,28,29,30,31,35,34,33,32,36/E:(1,2)(7,8)(9,10)(30,31)/CRV:36.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s11;;s11;s14;s12s15;s13;s15;s13s18;s14s17;s16;s20;;;;s10;s19s23s24;d9;d10;;;s19s20;s9s18;s10s17;s26;s25d30d31s35;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/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;-4.7507,-.5358,0;-.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;-7.6099,2.2615,0;-5.4655,.1636,0;-2.9087,3.789,0;-.053,3.3527,0;-4.9989,-1.5045,0;-6.1957,2.277,0;-7.5944,.8474,0;-1.9909,1.1408,0;-1.7589,3.0531,0;-3.7876,-.2664,0;-6.1803,.8629,0;-6.8951,1.5622,0;-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;-4.0353,.7661,0;-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;-7.2602,2.6189,0;-7.9595,1.9041,0;-7.9673,2.6112,0;-5.8151,-.1938,0;-5.1158,.521,0;-2.4171,3.8799,0;

Duplicates CHEMBL5191184

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191184.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191184.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191184.sdf

Formula	C₂₇H₃₆O₈S
MW	520.64
InChIKey	WSHDHCRCRXFEGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	4.8301
PSA	113.58
MR	135.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.77127
PM7_Total_Energy_ev	-6341.85623
PM7_Electronic_Energy_ev	-61231.94775
PM7_Dipole_Debye	3.97283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	512.76
PM7_COSMO_Volue_cubic_ang	619.88
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	3.112024525227554
OPENEYE_Name	[(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-8-isopropyl-1,5-dimethyl-10-(2-methylsulfonyloxyacetyl)oxy-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)OC(=O)COS(=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]2OC(=O)COS(=O)(=O)C)C(C)C)C)/C=C/c1ccccc1
InChI	1/C27H36O8S/c1-17(2)27-15-21(33-23(29)16-32-36(5,30)31)26(4,35-27)20-13-11-18(3)24(20)25(27)34-22(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21,24-25H,11,13,15-16H2,1-5H3
InChI_3D	1S/C27H36O8S/c1-17(2)27-15-21(33-23(29)16-32-36(5,30)31)26(4,35-27)20-13-11-18(3)24(20)25(27)34-22(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21,24-25H,11,13,15-16H2,1-5H3/b14-12+/t18-,20-,21-,24-,25+,26+,27-/m1/s1
AuxInfo	1/0/N:23,24,21,22,25,1,2,3,4,5,12,7,11,8,13,26,27,16,6,14,17,9,10,15,18,20,19,28,29,30,31,35,34,33,32,36/E:(1,2)(7,8)(9,10)(30,31)/CRV:36.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s11;;s11;s14;s12s15;s13;s15;s13s18;s14s17;s16;s20;;;;s10;s19s23s24;d9;d10;;;s19s20;s9s18;s10s17;s26;s25d30d31s35;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/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;-4.7507,-.5358,0;-.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;-7.6099,2.2615,0;-5.4655,.1636,0;-2.9087,3.789,0;-.053,3.3527,0;-4.9989,-1.5045,0;-6.1957,2.277,0;-7.5944,.8474,0;-1.9909,1.1408,0;-1.7589,3.0531,0;-3.7876,-.2664,0;-6.1803,.8629,0;-6.8951,1.5622,0;-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;-4.0353,.7661,0;-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;-7.2602,2.6189,0;-7.9595,1.9041,0;-7.9673,2.6112,0;-5.8151,-.1938,0;-5.1158,.521,0;-2.4171,3.8799,0;
Duplicates	CHEMBL5191184
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191184.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191184.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191184.sdf