CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108607 (9223)

Formula C₃₅H₆₂O₆

MW 578.87

InChIKey XCXFDOLZQKIYBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 105

Rotat_Bonds 25

Unbranched_Chain 10

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.63

logP 8.1069

PSA 85.22

MR 169.322

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.30148

PM7_Total_Energy_ev -6909.96805

PM7_Electronic_Energy_ev -75842.8006

PM7_Dipole_Debye 5.57197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 653.63

PM7_COSMO_Volue_cubic_ang 828.51

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.7945389818848887

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

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCCCCC2CCC(O2)C3CCC(O3)C(CCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O

InChI 1/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3

InChI_3D 1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33-,34-/m0/s1

AuxInfo 1/0/N:14,13,17,19,21,23,25,24,26,27,22,29,20,28,31,18,30,33,16,32,6,4,7,5,1,15,8,2,35,11,34,12,9,10,3,41,40,36,37,38,39/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s11;s14;s16;s17;s18;s19;s20;s21;s22;s24;s23;s25;s26;s27;s28;s29;s30;s31;s12s32;s15s33;d3;s3s8;s9s11;s10s12;s34;s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s35;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-10.5039,-11.9223,0;-12.5789,-10.5044,0;-9.5079,-12.0273,0;-13.5749,-10.3994,0;.3118,.9518,0;-10.709,-10.9437,0;-12.3738,-11.483,0;-9.0981,-11.1134,0;-13.9847,-11.3133,0;1.1884,2.4664,0;-20.3148,-20.002,0;-1.5903,-.8082,0;-8.0677,-9.6989,0;-19.726,-19.1937,0;-7.4788,-8.8907,0;-19.1371,-18.3855,0;-6.89,-8.0825,0;-18.5483,-17.5772,0;-6.3011,-7.2742,0;-17.9594,-16.769,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-17.3706,-15.9607,0;-4.5346,-4.8495,0;-16.7817,-15.1525,0;-3.9457,-4.0412,0;-16.1929,-14.3442,0;-3.3569,-3.233,0;-15.604,-13.536,0;-2.768,-2.4247,0;-15.0152,-12.7277,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-9.8443,-10.4407,0;-13.2386,-11.986,0;-15.8234,-12.1389,0;-1.3709,-2.2053,0;.2934,-.4049,0;-10.5045,-12.4223,0;-11.0013,-11.9736,0;-12.5784,-10.0044,0;-12.0815,-10.4531,0;-9.0327,-12.1827,0;-9.6124,-12.5162,0;-14.0501,-10.244,0;-13.4704,-9.9105,0;.7682,.7476,0;-10.9129,-10.4871,0;-12.1699,-11.9396,0;-8.6656,-11.3642,0;-14.4172,-11.0625,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-20.7189,-19.7075,0;-19.9107,-20.2964,0;-20.6092,-20.4061,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-19.3218,-19.4881,0;-20.1301,-18.8993,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-18.733,-18.6799,0;-19.5412,-18.091,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-18.1441,-17.8716,0;-18.9524,-17.2828,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-17.5553,-17.0634,0;-18.3635,-16.4746,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-16.9664,-16.2552,0;-17.7747,-15.6663,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-16.3776,-15.4469,0;-17.1858,-14.8581,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-15.7888,-14.6387,0;-16.597,-14.0498,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-15.1999,-13.8304,0;-16.0082,-13.2416,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-14.6111,-13.0222,0;-2.5833,-1.3221,0;-15.7705,-11.6417,0;-.9139,-2.0026,0;

Duplicates CHEMBL108607;CHEMBL321383

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108607.sdf

Formula	C₃₅H₆₂O₆
MW	578.87
InChIKey	XCXFDOLZQKIYBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	105
Rotat_Bonds	25
Unbranched_Chain	10
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.63
logP	8.1069
PSA	85.22
MR	169.322
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.30148
PM7_Total_Energy_ev	-6909.96805
PM7_Electronic_Energy_ev	-75842.8006
PM7_Dipole_Debye	5.57197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	653.63
PM7_COSMO_Volue_cubic_ang	828.51
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.7945389818848887
OPENEYE_Name	(2~{S})-4-[(2~{S})-2-hydroxy-12-[(2~{R},5~{S})-5-[(2~{S},5~{S})-5-[(1~{S})-1-hydroxydecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]dodecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCCCCC2CCC(O2)C3CCC(O3)C(CCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O
InChI	1/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3
InChI_3D	1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33-,34-/m0/s1
AuxInfo	1/0/N:14,13,17,19,21,23,25,24,26,27,22,29,20,28,31,18,30,33,16,32,6,4,7,5,1,15,8,2,35,11,34,12,9,10,3,41,40,36,37,38,39/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s11;s14;s16;s17;s18;s19;s20;s21;s22;s24;s23;s25;s26;s27;s28;s29;s30;s31;s12s32;s15s33;d3;s3s8;s9s11;s10s12;s34;s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s35;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-10.5039,-11.9223,0;-12.5789,-10.5044,0;-9.5079,-12.0273,0;-13.5749,-10.3994,0;.3118,.9518,0;-10.709,-10.9437,0;-12.3738,-11.483,0;-9.0981,-11.1134,0;-13.9847,-11.3133,0;1.1884,2.4664,0;-20.3148,-20.002,0;-1.5903,-.8082,0;-8.0677,-9.6989,0;-19.726,-19.1937,0;-7.4788,-8.8907,0;-19.1371,-18.3855,0;-6.89,-8.0825,0;-18.5483,-17.5772,0;-6.3011,-7.2742,0;-17.9594,-16.769,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-17.3706,-15.9607,0;-4.5346,-4.8495,0;-16.7817,-15.1525,0;-3.9457,-4.0412,0;-16.1929,-14.3442,0;-3.3569,-3.233,0;-15.604,-13.536,0;-2.768,-2.4247,0;-15.0152,-12.7277,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-9.8443,-10.4407,0;-13.2386,-11.986,0;-15.8234,-12.1389,0;-1.3709,-2.2053,0;.2934,-.4049,0;-10.5045,-12.4223,0;-11.0013,-11.9736,0;-12.5784,-10.0044,0;-12.0815,-10.4531,0;-9.0327,-12.1827,0;-9.6124,-12.5162,0;-14.0501,-10.244,0;-13.4704,-9.9105,0;.7682,.7476,0;-10.9129,-10.4871,0;-12.1699,-11.9396,0;-8.6656,-11.3642,0;-14.4172,-11.0625,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-20.7189,-19.7075,0;-19.9107,-20.2964,0;-20.6092,-20.4061,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-19.3218,-19.4881,0;-20.1301,-18.8993,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-18.733,-18.6799,0;-19.5412,-18.091,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-18.1441,-17.8716,0;-18.9524,-17.2828,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-17.5553,-17.0634,0;-18.3635,-16.4746,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-16.9664,-16.2552,0;-17.7747,-15.6663,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-16.3776,-15.4469,0;-17.1858,-14.8581,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-15.7888,-14.6387,0;-16.597,-14.0498,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-15.1999,-13.8304,0;-16.0082,-13.2416,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-14.6111,-13.0222,0;-2.5833,-1.3221,0;-15.7705,-11.6417,0;-.9139,-2.0026,0;
Duplicates	CHEMBL108607;CHEMBL321383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108607.sdf