CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108188_s0 (8751)

Formula C₃₇H₆₆O₆

MW 606.92

InChIKey SOGWLSYPOCAMCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 110

Rotat_Bonds 30

Unbranched_Chain 12

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.74

logP 8.6467

PSA 96.22

MR 180.652

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.96889

PM7_Total_Energy_ev -7209.58477

PM7_Electronic_Energy_ev -88684.94312

PM7_Dipole_Debye 3.32489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 608.79

PM7_COSMO_Volue_cubic_ang 890.68

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 2.727973895471155

OPENEYE_Name (2~{S})-2-methyl-4-[12-[(2~{R},5~{S})-5-[(~{Z},1~{R},6~{S},7~{S})-1,6,7-trihydroxyhexadec-10-enyl]tetrahydrofuran-2-yl]dodecyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CCCCCCCCCCCCC2CCC(O2)C(CCCCC(C(CCC=CCCCCC)O)O)O

Canonical_SMILES CCCCC/C=CCC[C@@H]([C@H](CCCC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O

InChI 1/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3

InChI_3D 1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32+,33-,34-,35+,36-/m0/s1

AuxInfo 1/0/N:12,11,17,22,19,14,29,30,27,28,4,25,26,23,24,5,18,21,15,32,31,13,16,20,34,33,6,7,1,8,2,9,36,37,35,10,3,42,43,41,38,39,40/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s6;s1;s6;s7;s8;;s2;s4;s5;s9;s12;s13;s14;s15;s16;s17s19;s18;s21;s23;s24;s25;s26;s27;s28s29;;s31;s31;s32;s10s33;s20;s34s36;d3;s3s8;s9s10;s35;s36;s37;s1;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;-14.5062,-.3191,0;-15.093,-1.1288,0;-9.5023,-12.028,0;-10.4984,-11.9234,0;.3118,.9518,0;-9.0981,-11.1134,0;-10.7091,-10.9442,0;1.1884,2.4664,0;-16.5453,4.2463,0;-1.5903,-.8082,0;-14.914,.594,0;-14.6852,-2.0418,0;-8.0677,-9.6989,0;-16.1374,3.3332,0;-2.1792,-1.6165,0;-15.3218,1.5071,0;-14.2774,-2.9549,0;-7.4788,-8.8907,0;-15.7296,2.4201,0;-2.768,-2.4247,0;-6.89,-8.0825,0;-3.3569,-3.233,0;-6.3011,-7.2742,0;-3.9457,-4.0412,0;-5.7123,-6.466,0;-4.5346,-4.8495,0;-5.1234,-5.6577,0;-12.2384,-7.5202,0;-12.6462,-6.6072,0;-11.8306,-8.4333,0;-13.054,-5.6941,0;-11.4227,-9.3464,0;-13.8696,-3.868,0;-13.4618,-4.781,0;-2.2592,1.2604,0;-.5007,1.5426,0;-9.8393,-10.4415,0;-12.3358,-9.7542,0;-12.9565,-3.4602,0;-14.3749,-5.1888,0;.2934,-.4049,0;-14.0089,-.3707,0;-15.5904,-1.0771,0;-9.6058,-12.5171,0;-9.0265,-12.1816,0;-10.9955,-11.9765,0;-10.4979,-12.4234,0;.7682,.7476,0;-8.6649,-11.3631,0;-11.1843,-11.0996,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.0018,4.0424,0;-16.0887,4.4502,0;-16.7492,4.7028,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-15.3705,.3901,0;-14.4575,.7979,0;-14.2287,-1.8379,0;-15.1418,-2.2457,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-15.6809,3.5371,0;-16.594,3.1293,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-15.7784,1.3032,0;-14.8653,1.711,0;-13.8209,-2.751,0;-14.7339,-3.1588,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-15.2731,2.624,0;-16.1862,2.2162,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-11.7818,-7.3163,0;-12.6949,-7.7241,0;-13.1027,-6.8111,0;-12.1896,-6.4033,0;-11.374,-8.2294,0;-12.2871,-8.6372,0;-13.5105,-5.898,0;-12.5975,-5.4902,0;-10.9662,-9.1425,0;-14.3261,-4.0719,0;-13.0053,-4.5771,0;-12.3875,-10.2515,0;-12.9049,-2.9628,0;-14.4265,-5.6862,0;

Duplicates CHEMBL108188_s0;CHEMBL506324

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108188_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108188_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108188_s0.sdf

Formula	C₃₇H₆₆O₆
MW	606.92
InChIKey	SOGWLSYPOCAMCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	110
Rotat_Bonds	30
Unbranched_Chain	12
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.74
logP	8.6467
PSA	96.22
MR	180.652
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.96889
PM7_Total_Energy_ev	-7209.58477
PM7_Electronic_Energy_ev	-88684.94312
PM7_Dipole_Debye	3.32489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	608.79
PM7_COSMO_Volue_cubic_ang	890.68
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	2.727973895471155
OPENEYE_Name	(2~{S})-2-methyl-4-[12-[(2~{R},5~{S})-5-[(~{Z},1~{R},6~{S},7~{S})-1,6,7-trihydroxyhexadec-10-enyl]tetrahydrofuran-2-yl]dodecyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCCCCCC2CCC(O2)C(CCCCC(C(CCC=CCCCCC)O)O)O
Canonical_SMILES	CCCCC/C=CCC[C@@H]([C@H](CCCC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O
InChI	1/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3
InChI_3D	1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32+,33-,34-,35+,36-/m0/s1
AuxInfo	1/0/N:12,11,17,22,19,14,29,30,27,28,4,25,26,23,24,5,18,21,15,32,31,13,16,20,34,33,6,7,1,8,2,9,36,37,35,10,3,42,43,41,38,39,40/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s6;s1;s6;s7;s8;;s2;s4;s5;s9;s12;s13;s14;s15;s16;s17s19;s18;s21;s23;s24;s25;s26;s27;s28s29;;s31;s31;s32;s10s33;s20;s34s36;d3;s3s8;s9s10;s35;s36;s37;s1;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;-14.5062,-.3191,0;-15.093,-1.1288,0;-9.5023,-12.028,0;-10.4984,-11.9234,0;.3118,.9518,0;-9.0981,-11.1134,0;-10.7091,-10.9442,0;1.1884,2.4664,0;-16.5453,4.2463,0;-1.5903,-.8082,0;-14.914,.594,0;-14.6852,-2.0418,0;-8.0677,-9.6989,0;-16.1374,3.3332,0;-2.1792,-1.6165,0;-15.3218,1.5071,0;-14.2774,-2.9549,0;-7.4788,-8.8907,0;-15.7296,2.4201,0;-2.768,-2.4247,0;-6.89,-8.0825,0;-3.3569,-3.233,0;-6.3011,-7.2742,0;-3.9457,-4.0412,0;-5.7123,-6.466,0;-4.5346,-4.8495,0;-5.1234,-5.6577,0;-12.2384,-7.5202,0;-12.6462,-6.6072,0;-11.8306,-8.4333,0;-13.054,-5.6941,0;-11.4227,-9.3464,0;-13.8696,-3.868,0;-13.4618,-4.781,0;-2.2592,1.2604,0;-.5007,1.5426,0;-9.8393,-10.4415,0;-12.3358,-9.7542,0;-12.9565,-3.4602,0;-14.3749,-5.1888,0;.2934,-.4049,0;-14.0089,-.3707,0;-15.5904,-1.0771,0;-9.6058,-12.5171,0;-9.0265,-12.1816,0;-10.9955,-11.9765,0;-10.4979,-12.4234,0;.7682,.7476,0;-8.6649,-11.3631,0;-11.1843,-11.0996,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.0018,4.0424,0;-16.0887,4.4502,0;-16.7492,4.7028,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-15.3705,.3901,0;-14.4575,.7979,0;-14.2287,-1.8379,0;-15.1418,-2.2457,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-15.6809,3.5371,0;-16.594,3.1293,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-15.7784,1.3032,0;-14.8653,1.711,0;-13.8209,-2.751,0;-14.7339,-3.1588,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-15.2731,2.624,0;-16.1862,2.2162,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-11.7818,-7.3163,0;-12.6949,-7.7241,0;-13.1027,-6.8111,0;-12.1896,-6.4033,0;-11.374,-8.2294,0;-12.2871,-8.6372,0;-13.5105,-5.898,0;-12.5975,-5.4902,0;-10.9662,-9.1425,0;-14.3261,-4.0719,0;-13.0053,-4.5771,0;-12.3875,-10.2515,0;-12.9049,-2.9628,0;-14.4265,-5.6862,0;
Duplicates	CHEMBL108188_s0;CHEMBL506324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108188_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108188_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108188_s0.sdf