CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190855_s0 (104738)

Formula C₃₅H₆₂O₈

MW 610.87

InChIKey ZZFFUICBXFIPAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 107

Rotat_Bonds 27

Unbranched_Chain 10

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.14

logP 6.0485

PSA 125.68

MR 171.645

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.96583

PM7_Total_Energy_ev -7500.53662

PM7_Electronic_Energy_ev -84626.0771

PM7_Dipole_Debye 3.71886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 639.6

PM7_COSMO_Volue_cubic_ang 837.66

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.8978594552355434

OPENEYE_Name (2~{R})-2-methyl-4-[(2~{R},6~{R},11~{S})-2,6,11-trihydroxy-11-[(2~{S},5~{S})-5-[(2~{R},5~{R})-5-[(1~{S})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCC(CCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)O)O

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

InChI 1/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3

InChI_3D 1S/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3/t25-,27-,28-,29+,30+,31-,32+,33-,34+/m1/s1

AuxInfo 1/0/N:14,13,16,17,18,19,20,21,22,23,25,24,26,29,31,30,27,28,6,7,4,5,1,15,8,2,35,34,32,33,11,12,9,10,3,43,42,40,41,36,37,38,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s16;s17;s18;s19;s20;s21;s22;;s24;;s23;s24;s25;s26;s26;s11s27;s12s28;s15s30;s29s31;d3;s3s8;s9s11;s10s12;s32;s33;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;s33;s34;s35;s40;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;-11.0389,-7.5589,0;-9.9151,-11.1141,0;-12.0349,-7.4539,0;-8.9191,-11.219,0;.3118,.9518,0;-10.8338,-8.5375,0;-10.1202,-10.1354,0;-12.4447,-8.3678,0;-8.5093,-10.3051,0;1.1884,2.4664,0;-19.3637,-17.8647,0;-1.5903,-.8082,0;-18.7748,-17.0565,0;-18.186,-16.2482,0;-17.5971,-15.44,0;-17.0083,-14.6317,0;-16.4194,-13.8235,0;-15.8306,-13.0152,0;-15.2417,-12.207,0;-14.6529,-11.3987,0;-6.3011,-7.2742,0;-5.7123,-6.466,0;-3.3569,-3.233,0;-14.0641,-10.5905,0;-6.89,-8.0825,0;-5.1234,-5.6577,0;-2.768,-2.4247,0;-3.9457,-4.0412,0;-13.4752,-9.7823,0;-7.4788,-8.8907,0;-2.1792,-1.6165,0;-4.5346,-4.8495,0;-2.2592,1.2604,0;-.5007,1.5426,0;-11.6986,-9.0405,0;-9.2554,-9.6324,0;-14.2835,-9.1934,0;-6.6706,-9.4795,0;-1.3709,-2.2053,0;-5.3428,-4.2606,0;.2934,-.4049,0;-11.0384,-7.0589,0;-10.5416,-7.5076,0;-9.9156,-11.6141,0;-10.4124,-11.1654,0;-12.5102,-7.2985,0;-11.9304,-6.965,0;-8.4439,-11.3744,0;-9.0236,-11.708,0;.7682,.7476,0;-10.3582,-8.3834,0;-10.5958,-10.2895,0;-12.8772,-8.117,0;-8.0768,-10.556,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.9595,-18.1591,0;-19.7678,-17.5703,0;-19.6581,-18.2688,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-15.057,-11.1043,0;-14.2488,-11.6932,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-14.4682,-10.2961,0;-13.6599,-10.8849,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-13.0711,-10.0767,0;-7.8829,-8.5963,0;-2.5833,-1.3221,0;-4.1305,-5.1439,0;-14.2305,-8.6962,0;-6.7235,-9.9767,0;-.9139,-2.0026,0;-5.7999,-4.4634,0;

Duplicates ChEBI190855_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190855_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190855_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190855_s0.sdf

Formula	C₃₅H₆₂O₈
MW	610.87
InChIKey	ZZFFUICBXFIPAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	107
Rotat_Bonds	27
Unbranched_Chain	10
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.14
logP	6.0485
PSA	125.68
MR	171.645
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.96583
PM7_Total_Energy_ev	-7500.53662
PM7_Electronic_Energy_ev	-84626.0771
PM7_Dipole_Debye	3.71886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	639.6
PM7_COSMO_Volue_cubic_ang	837.66
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.8978594552355434
OPENEYE_Name	(2~{R})-2-methyl-4-[(2~{R},6~{R},11~{S})-2,6,11-trihydroxy-11-[(2~{S},5~{S})-5-[(2~{R},5~{R})-5-[(1~{S})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCC(CCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H]1CC[C@H](O1)[C@H](CCCC[C@H](CCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O)O
InChI	1/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3
InChI_3D	1S/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3/t25-,27-,28-,29+,30+,31-,32+,33-,34+/m1/s1
AuxInfo	1/0/N:14,13,16,17,18,19,20,21,22,23,25,24,26,29,31,30,27,28,6,7,4,5,1,15,8,2,35,34,32,33,11,12,9,10,3,43,42,40,41,36,37,38,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s16;s17;s18;s19;s20;s21;s22;;s24;;s23;s24;s25;s26;s26;s11s27;s12s28;s15s30;s29s31;d3;s3s8;s9s11;s10s12;s32;s33;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;s33;s34;s35;s40;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;-11.0389,-7.5589,0;-9.9151,-11.1141,0;-12.0349,-7.4539,0;-8.9191,-11.219,0;.3118,.9518,0;-10.8338,-8.5375,0;-10.1202,-10.1354,0;-12.4447,-8.3678,0;-8.5093,-10.3051,0;1.1884,2.4664,0;-19.3637,-17.8647,0;-1.5903,-.8082,0;-18.7748,-17.0565,0;-18.186,-16.2482,0;-17.5971,-15.44,0;-17.0083,-14.6317,0;-16.4194,-13.8235,0;-15.8306,-13.0152,0;-15.2417,-12.207,0;-14.6529,-11.3987,0;-6.3011,-7.2742,0;-5.7123,-6.466,0;-3.3569,-3.233,0;-14.0641,-10.5905,0;-6.89,-8.0825,0;-5.1234,-5.6577,0;-2.768,-2.4247,0;-3.9457,-4.0412,0;-13.4752,-9.7823,0;-7.4788,-8.8907,0;-2.1792,-1.6165,0;-4.5346,-4.8495,0;-2.2592,1.2604,0;-.5007,1.5426,0;-11.6986,-9.0405,0;-9.2554,-9.6324,0;-14.2835,-9.1934,0;-6.6706,-9.4795,0;-1.3709,-2.2053,0;-5.3428,-4.2606,0;.2934,-.4049,0;-11.0384,-7.0589,0;-10.5416,-7.5076,0;-9.9156,-11.6141,0;-10.4124,-11.1654,0;-12.5102,-7.2985,0;-11.9304,-6.965,0;-8.4439,-11.3744,0;-9.0236,-11.708,0;.7682,.7476,0;-10.3582,-8.3834,0;-10.5958,-10.2895,0;-12.8772,-8.117,0;-8.0768,-10.556,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.9595,-18.1591,0;-19.7678,-17.5703,0;-19.6581,-18.2688,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-15.057,-11.1043,0;-14.2488,-11.6932,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-14.4682,-10.2961,0;-13.6599,-10.8849,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-13.0711,-10.0767,0;-7.8829,-8.5963,0;-2.5833,-1.3221,0;-4.1305,-5.1439,0;-14.2305,-8.6962,0;-6.7235,-9.9767,0;-.9139,-2.0026,0;-5.7999,-4.4634,0;
Duplicates	ChEBI190855_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190855_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190855_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190855_s0.sdf