CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108687_s0 (9305)

Formula C₃₅H₆₄O₆

MW 580.89

InChIKey LZWAOCORLSBLAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 29

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 9.81

logP 8.0905

PSA 96.22

MR 171.512

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.83921

PM7_Total_Energy_ev -6937.56842

PM7_Electronic_Energy_ev -77483.39384

PM7_Dipole_Debye 3.04707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 634.91

PM7_COSMO_Volue_cubic_ang 837.73

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 2.648148444160273

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

SMILES C1=C(C(=O)OC1C)CCCCCCCCCCCCC2CCC(O2)C(CCCCC(C(CCCCCCC)O)O)O

Canonical_SMILES CCCCCCC[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/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3

InChI_3D 1S/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34+/m0/s1

AuxInfo 1/0/N:10,9,13,16,19,24,25,22,23,20,21,26,17,18,14,15,28,29,27,11,12,31,32,30,4,5,1,6,2,7,34,35,33,8,3,40,41,39,36,37,38/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23s24;s19;;s26;s27;s27;s28;s29;s8s30;s31;s32s34;d3;s3s6;s7s8;s33;s34;s35;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s34;s35;s39;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.8448,-11.7785,0;-9.44,-12.6945,0;.3118,.9518,0;-9.0981,-11.1134,0;-8.4434,-12.5949,0;1.1884,2.4664,0;6.2199,-14.1924,0;-1.5903,-.8082,0;-8.0677,-9.6989,0;5.2258,-14.0841,0;-2.1792,-1.6165,0;-7.4788,-8.8907,0;4.2316,-13.9758,0;-2.768,-2.4247,0;-6.89,-8.0824,0;3.2375,-13.8675,0;-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;2.2434,-13.7592,0;-4.7154,-13.0011,0;1.2493,-13.6509,0;-3.7213,-13.1094,0;-5.7095,-12.8928,0;.2552,-13.5426,0;-2.7272,-13.2177,0;-6.7036,-12.7845,0;-.7389,-13.4343,0;-1.7331,-13.326,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.2314,-11.6129,0;-6.812,-13.7786,0;-.6306,-12.4402,0;-1.8414,-14.3201,0;.2934,-.4049,0;-10.2787,-12.0269,0;-10.1369,-11.3726,0;-9.3381,-13.184,0;-9.916,-12.8473,0;.7682,.7476,0;-9.4686,-10.7776,0;-8.4456,-13.0949,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;6.1657,-14.6895,0;6.274,-13.6954,0;6.7169,-14.2466,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;5.2799,-13.5871,0;5.1716,-14.5812,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;4.2858,-13.4788,0;4.1775,-14.4729,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;3.2917,-13.3705,0;3.1834,-14.3646,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;2.2976,-13.2622,0;2.1893,-14.2563,0;-4.6613,-12.504,0;-4.7696,-13.4981,0;1.3034,-13.1538,0;1.1951,-14.148,0;-3.7754,-13.6064,0;-3.6671,-12.6123,0;-5.6554,-12.3957,0;-5.7637,-13.3898,0;.3093,-13.0455,0;.201,-14.0397,0;-2.7813,-13.7147,0;-2.673,-12.7206,0;-6.6495,-12.2874,0;-.7931,-13.9314,0;-1.6789,-12.8289,0;-7.2695,-13.9802,0;-.1731,-12.2385,0;-2.2989,-14.5217,0;

Duplicates CHEMBL108687_s0;CHEMBL449255

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108687_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108687_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108687_s0.sdf

Formula	C₃₅H₆₄O₆
MW	580.89
InChIKey	LZWAOCORLSBLAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	29
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	9.81
logP	8.0905
PSA	96.22
MR	171.512
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.83921
PM7_Total_Energy_ev	-6937.56842
PM7_Electronic_Energy_ev	-77483.39384
PM7_Dipole_Debye	3.04707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	634.91
PM7_COSMO_Volue_cubic_ang	837.73
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	2.648148444160273
OPENEYE_Name	(2~{S})-2-methyl-4-[12-[(2~{S},5~{R})-5-[(1~{S},6~{S},7~{S})-1,6,7-trihydroxytetradecyl]tetrahydrofuran-2-yl]dodecyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCCCCCC2CCC(O2)C(CCCCC(C(CCCCCCC)O)O)O
Canonical_SMILES	CCCCCCC[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/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3
InChI_3D	1S/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34+/m0/s1
AuxInfo	1/0/N:10,9,13,16,19,24,25,22,23,20,21,26,17,18,14,15,28,29,27,11,12,31,32,30,4,5,1,6,2,7,34,35,33,8,3,40,41,39,36,37,38/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23s24;s19;;s26;s27;s27;s28;s29;s8s30;s31;s32s34;d3;s3s6;s7s8;s33;s34;s35;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s34;s35;s39;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.8448,-11.7785,0;-9.44,-12.6945,0;.3118,.9518,0;-9.0981,-11.1134,0;-8.4434,-12.5949,0;1.1884,2.4664,0;6.2199,-14.1924,0;-1.5903,-.8082,0;-8.0677,-9.6989,0;5.2258,-14.0841,0;-2.1792,-1.6165,0;-7.4788,-8.8907,0;4.2316,-13.9758,0;-2.768,-2.4247,0;-6.89,-8.0824,0;3.2375,-13.8675,0;-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;2.2434,-13.7592,0;-4.7154,-13.0011,0;1.2493,-13.6509,0;-3.7213,-13.1094,0;-5.7095,-12.8928,0;.2552,-13.5426,0;-2.7272,-13.2177,0;-6.7036,-12.7845,0;-.7389,-13.4343,0;-1.7331,-13.326,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.2314,-11.6129,0;-6.812,-13.7786,0;-.6306,-12.4402,0;-1.8414,-14.3201,0;.2934,-.4049,0;-10.2787,-12.0269,0;-10.1369,-11.3726,0;-9.3381,-13.184,0;-9.916,-12.8473,0;.7682,.7476,0;-9.4686,-10.7776,0;-8.4456,-13.0949,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;6.1657,-14.6895,0;6.274,-13.6954,0;6.7169,-14.2466,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;5.2799,-13.5871,0;5.1716,-14.5812,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;4.2858,-13.4788,0;4.1775,-14.4729,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;3.2917,-13.3705,0;3.1834,-14.3646,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;2.2976,-13.2622,0;2.1893,-14.2563,0;-4.6613,-12.504,0;-4.7696,-13.4981,0;1.3034,-13.1538,0;1.1951,-14.148,0;-3.7754,-13.6064,0;-3.6671,-12.6123,0;-5.6554,-12.3957,0;-5.7637,-13.3898,0;.3093,-13.0455,0;.201,-14.0397,0;-2.7813,-13.7147,0;-2.673,-12.7206,0;-6.6495,-12.2874,0;-.7931,-13.9314,0;-1.6789,-12.8289,0;-7.2695,-13.9802,0;-.1731,-12.2385,0;-2.2989,-14.5217,0;
Duplicates	CHEMBL108687_s0;CHEMBL449255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108687_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108687_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108687_s0.sdf