CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188889 (2530901)

Formula C₂₇H₃₀O₆S

MW 482.59

InChIKey QZNNMTDHLIXRGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.5066

PSA 121.3

MR 127.991

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.29494

PM7_Total_Energy_ev -5668.32239

PM7_Electronic_Energy_ev -56367.34183

PM7_Dipole_Debye 3.02002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 439.34

PM7_COSMO_Volue_cubic_ang 561.77

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 3.017742736528433

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(3-thienyl)prop-2-enoate

SMILES c1cscc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cscc1

InChI 1/C27H30O6S/c1-15-17-6-7-18-25-11-4-10-24(2,3)20(25)22(30)27(31,32-14-25)26(18,21(15)29)23(17)33-19(28)8-5-16-9-12-34-13-16/h4-5,8-9,11-13,17-18,20,22-23,30-31H,1,6-7,10,14H2,2-3H3

InChI_3D 1S/C27H30O6S/c1-15-17-6-7-18-25-11-4-10-24(2,3)20(25)22(30)27(31,32-14-25)26(18,21(15)29)23(17)33-19(28)8-5-16-9-12-34-13-16/h4-5,8-9,11-13,17-18,20,22-23,30-31H,1,6-7,10,14H2,2-3H3/b8-5+/t17-,18-,20+,22-,23+,25+,26-,27+/m0/s1

AuxInfo 1/0/N:9,26,27,5,10,14,15,11,1,13,6,2,3,16,7,4,17,18,12,19,8,21,20,24,22,23,25,29,28,31,32,30,33,34/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s7;d7;s4;w10;s11;s5;;s14;;s7s14;s15;;s17;s19;s6s16s18s19;s8s18s20;s13s19;s21s23;s24;s24;d8;d12;s16s25;s21;s25;s12s20;s2s3;s1;s2;s3;s5;s6;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s31;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.474,-3.8351,0;-3.4524,-4.0419,0;-2.472,-2.2171,0;-3.0608,-3.0254,0;-2.7799,-1.2657,0;2.0284,-1.417,0;1.6206,-2.3301,0;.6259,-2.4334,0;-1.8057,-4.5791,0;-3.0943,-5.7365,0;-3.7625,-4.9926,0;-.1591,-5.1163,0;-1.5213,-2.5273,0;-3.4524,-4.0419,0;-3.0943,-5.7365,0;-1.5225,-3.5273,0;-2.1159,-5.5298,0;-3.7625,-4.9926,0;-2.474,-3.8351,0;-2.1159,-5.5298,0;-1.8057,-4.5791,0;-1.1258,-5.6702,0;-2.0569,-7.2788,0;-4.0608,-3.0242,0;.0391,-1.6237,0;-.8273,-4.3724,0;-2.0822,-6.5292,0;-.6363,-5.881,0;.2181,-3.3465,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-2.3189,-3.3598,0;-3.7865,-3.6699,0;-3.2688,-1.1611,0;-2.4449,-.8945,0;2.5257,-1.3654,0;1.914,-2.7349,0;-1.4974,-4.1855,0;-1.3645,-4.8144,0;-2.9076,-6.2003,0;-3.5186,-6.001,0;-4.0708,-5.3862,0;-4.2037,-4.7573,0;.1492,-4.7227,0;.2821,-5.3516,0;-1.573,-2.03,0;-3.1183,-4.4139,0;-2.9392,-5.2612,0;-1.4192,-4.0165,0;-1.6209,-5.6,0;-1.0556,-5.1751,0;-1.196,-6.1652,0;-.6308,-5.7403,0;-1.5572,-7.2619,0;-2.5567,-7.2956,0;-2.0401,-7.7785,0;-2.5066,-6.7937,0;-.1471,-5.7777,0;

Duplicates CHEMBL5188889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188889.sdf

Formula	C₂₇H₃₀O₆S
MW	482.59
InChIKey	QZNNMTDHLIXRGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.5066
PSA	121.3
MR	127.991
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.29494
PM7_Total_Energy_ev	-5668.32239
PM7_Electronic_Energy_ev	-56367.34183
PM7_Dipole_Debye	3.02002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	439.34
PM7_COSMO_Volue_cubic_ang	561.77
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	3.017742736528433
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(3-thienyl)prop-2-enoate
SMILES	c1cscc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cscc1
InChI	1/C27H30O6S/c1-15-17-6-7-18-25-11-4-10-24(2,3)20(25)22(30)27(31,32-14-25)26(18,21(15)29)23(17)33-19(28)8-5-16-9-12-34-13-16/h4-5,8-9,11-13,17-18,20,22-23,30-31H,1,6-7,10,14H2,2-3H3
InChI_3D	1S/C27H30O6S/c1-15-17-6-7-18-25-11-4-10-24(2,3)20(25)22(30)27(31,32-14-25)26(18,21(15)29)23(17)33-19(28)8-5-16-9-12-34-13-16/h4-5,8-9,11-13,17-18,20,22-23,30-31H,1,6-7,10,14H2,2-3H3/b8-5+/t17-,18-,20+,22-,23+,25+,26-,27+/m0/s1
AuxInfo	1/0/N:9,26,27,5,10,14,15,11,1,13,6,2,3,16,7,4,17,18,12,19,8,21,20,24,22,23,25,29,28,31,32,30,33,34/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s7;d7;s4;w10;s11;s5;;s14;;s7s14;s15;;s17;s19;s6s16s18s19;s8s18s20;s13s19;s21s23;s24;s24;d8;d12;s16s25;s21;s25;s12s20;s2s3;s1;s2;s3;s5;s6;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s31;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.474,-3.8351,0;-3.4524,-4.0419,0;-2.472,-2.2171,0;-3.0608,-3.0254,0;-2.7799,-1.2657,0;2.0284,-1.417,0;1.6206,-2.3301,0;.6259,-2.4334,0;-1.8057,-4.5791,0;-3.0943,-5.7365,0;-3.7625,-4.9926,0;-.1591,-5.1163,0;-1.5213,-2.5273,0;-3.4524,-4.0419,0;-3.0943,-5.7365,0;-1.5225,-3.5273,0;-2.1159,-5.5298,0;-3.7625,-4.9926,0;-2.474,-3.8351,0;-2.1159,-5.5298,0;-1.8057,-4.5791,0;-1.1258,-5.6702,0;-2.0569,-7.2788,0;-4.0608,-3.0242,0;.0391,-1.6237,0;-.8273,-4.3724,0;-2.0822,-6.5292,0;-.6363,-5.881,0;.2181,-3.3465,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-2.3189,-3.3598,0;-3.7865,-3.6699,0;-3.2688,-1.1611,0;-2.4449,-.8945,0;2.5257,-1.3654,0;1.914,-2.7349,0;-1.4974,-4.1855,0;-1.3645,-4.8144,0;-2.9076,-6.2003,0;-3.5186,-6.001,0;-4.0708,-5.3862,0;-4.2037,-4.7573,0;.1492,-4.7227,0;.2821,-5.3516,0;-1.573,-2.03,0;-3.1183,-4.4139,0;-2.9392,-5.2612,0;-1.4192,-4.0165,0;-1.6209,-5.6,0;-1.0556,-5.1751,0;-1.196,-6.1652,0;-.6308,-5.7403,0;-1.5572,-7.2619,0;-2.5567,-7.2956,0;-2.0401,-7.7785,0;-2.5066,-6.7937,0;-.1471,-5.7777,0;
Duplicates	CHEMBL5188889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188889.sdf