CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11430 (9184)

Formula C₃₆H₆₂O₁₁

MW 670.88

InChIKey GAOZTHIDHYLHMS-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.54

logP 4.2729

PSA 153.37

MR 176.515

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.11774

PM7_Total_Energy_ev -8509.59938

PM7_Electronic_Energy_ev -112828.90166

PM7_Dipole_Debye 4.41008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 555.51

PM7_COSMO_Volue_cubic_ang 856.39

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 9.641

PM7_Global_Hardness_ev 4.8205

PM7_Global_Softness_ev 0.20744736023234103

PM7_Chemical_Potential_ev -4.1875

PM7_Electronigativity_ev 4.1875

PM7_Back_Donation_Energy_ev -1.205125

PM7_Electrophilicity_ev 1.8188109376620683

OPENEYE_Name (2~{S},3~{R},4~{S})-4-[(2~{S},5~{R},7~{S},8~{R},9~{S})-2-[(2~{R},5~{S})-5-ethyl-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid

SMILES C(=O)(C(C)C(C(C1C(C(CC2(O1)CCC(O2)(C3CCC(O3)(C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C)CC)C)O)C)C)OC)O

Canonical_SMILES CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)O)C

InChI 1/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/f/h39H

InChI_3D 1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

AuxInfo 1/1/N:28,23,25,24,26,30,29,27,31,32,2,3,4,5,6,7,8,33,9,11,10,12,35,34,17,14,13,15,36,18,16,1,19,20,21,22,46,44,37,43,45,47,38,39,41,40,42/E:(39,40)/F:28,23,25,24,26,30,29,27,31,32,2,3,4,5,6,7,8,33,9,11,10,12,35,34,17,14,13,15,36,18,16,1,19,20,21,22,46,44,43,37,45,47,38,39,41,40,42/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s6;s6;s7;;s2;s7;s9s14;s11;s8s12;s12;s4s13;s3s16;s5s8;s10;s9;s10;s11;s12;s19;;;;;s20s28;s22;s1s29;s18s30;s34s35;d1;s14s16;s13s20;s15s22;s18s21;s19s21;s1;s17;s22;s33;s31s36;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s36;s43;s44;s45;s46;/rC:-2.1396,-3.1176,0;5.0997,.6666,0;5.9649,1.1711,0;3.57,.5074,0;2.6088,.8144,0;7.7223,-4.7851,0;9.1943,-1.6678,0;1.5163,.8746,0;7.9914,-3.822,0;8.4177,-5.5038,0;9.1878,-.6663,0;;5.3145,-.31,0;8.2445,-1.9805,0;8.9657,-3.575,0;8.234,-.3607,0;.5073,.8746,0;.5073,-.869,0;3.575,-.5016,0;6.7137,.506,0;2.0197,-.0049,0;9.3921,-5.2568,0;6.2499,-3.6493,0;6.9689,-6.4853,0;10.9292,-.8393,0;-1.3377,-1.1283,0;3.7878,-1.4787,0;8.3165,2.7407,0;-.9799,-3.9269,0;1.7985,-2.4167,0;.1799,-4.7362,0;7.7337,1.9281,0;11.1325,-5.4397,0;-1.1551,-2.9424,0;.8139,-2.5919,0;-.1706,-2.7671,0;-2.4802,-4.0578,0;7.6485,-1.1771,0;6.3095,-.4137,0;9.6711,-4.2911,0;1.5163,-.869,0;2.617,-.8182,0;-2.7837,-2.3526,0;-1.1364,1.4753,0;9.5176,-7.0023,0;12.127,-5.5442,0;.0046,-3.7517,0;4.894,1.1223,0;4.6252,.5092,0;6.3344,1.5079,0;5.6689,1.5741,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;7.4296,-5.1905,0;7.2718,-4.5682,0;9.6913,-1.6127,0;9.3006,-2.1564,0;1.4301,1.3671,0;1.9866,1.0444,0;7.954,-3.3234,0;8.6225,-5.9599,0;9.2894,-.1767,0;-.3831,.3213,0;5.316,-.81,0;7.8135,-2.2339,0;9.3781,-3.2921,0;8.4352,.097,0;.5945,1.3669,0;.038,-1.0415,0;6.2006,-4.1468,0;6.2993,-3.1517,0;5.7524,-3.5999,0;7.2493,-6.8992,0;6.6885,-6.0713,0;6.5549,-6.7657,0;10.9787,-.3418,0;10.8798,-1.3369,0;11.4268,-.8888,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;8.7228,2.4492,0;7.9102,3.0321,0;8.6079,3.147,0;-.4876,-3.8393,0;-1.4722,-4.0145,0;-.8923,-4.4192,0;1.7109,-1.9244,0;1.8861,-2.909,0;2.2907,-2.3291,0;.6721,-4.6486,0;.2675,-5.2285,0;-.3124,-4.8238,0;8.14,1.6366,0;7.3274,2.2195,0;11.1848,-4.9424,0;11.0803,-5.9369,0;-1.2427,-2.4501,0;.9016,-3.0842,0;-.2582,-2.2749,0;-3.2759,-2.4402,0;-1.2225,1.9679,0;9.9674,-7.2206,0;12.4209,-5.1397,0;

Duplicates DB11430

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11430.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11430.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11430.sdf

Formula	C₃₆H₆₂O₁₁
MW	670.88
InChIKey	GAOZTHIDHYLHMS-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.54
logP	4.2729
PSA	153.37
MR	176.515
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.11774
PM7_Total_Energy_ev	-8509.59938
PM7_Electronic_Energy_ev	-112828.90166
PM7_Dipole_Debye	4.41008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	555.51
PM7_COSMO_Volue_cubic_ang	856.39
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	9.641
PM7_Global_Hardness_ev	4.8205
PM7_Global_Softness_ev	0.20744736023234103
PM7_Chemical_Potential_ev	-4.1875
PM7_Electronigativity_ev	4.1875
PM7_Back_Donation_Energy_ev	-1.205125
PM7_Electrophilicity_ev	1.8188109376620683
OPENEYE_Name	(2~{S},3~{R},4~{S})-4-[(2~{S},5~{R},7~{S},8~{R},9~{S})-2-[(2~{R},5~{S})-5-ethyl-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid
SMILES	C(=O)(C(C)C(C(C1C(C(CC2(O1)CCC(O2)(C3CCC(O3)(C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C)CC)C)O)C)C)OC)O
Canonical_SMILES	CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)O)C
InChI	1/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/f/h39H
InChI_3D	1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1
AuxInfo	1/1/N:28,23,25,24,26,30,29,27,31,32,2,3,4,5,6,7,8,33,9,11,10,12,35,34,17,14,13,15,36,18,16,1,19,20,21,22,46,44,37,43,45,47,38,39,41,40,42/E:(39,40)/F:28,23,25,24,26,30,29,27,31,32,2,3,4,5,6,7,8,33,9,11,10,12,35,34,17,14,13,15,36,18,16,1,19,20,21,22,46,44,43,37,45,47,38,39,41,40,42/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s6;s6;s7;;s2;s7;s9s14;s11;s8s12;s12;s4s13;s3s16;s5s8;s10;s9;s10;s11;s12;s19;;;;;s20s28;s22;s1s29;s18s30;s34s35;d1;s14s16;s13s20;s15s22;s18s21;s19s21;s1;s17;s22;s33;s31s36;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s36;s43;s44;s45;s46;/rC:-2.1396,-3.1176,0;5.0997,.6666,0;5.9649,1.1711,0;3.57,.5074,0;2.6088,.8144,0;7.7223,-4.7851,0;9.1943,-1.6678,0;1.5163,.8746,0;7.9914,-3.822,0;8.4177,-5.5038,0;9.1878,-.6663,0;;5.3145,-.31,0;8.2445,-1.9805,0;8.9657,-3.575,0;8.234,-.3607,0;.5073,.8746,0;.5073,-.869,0;3.575,-.5016,0;6.7137,.506,0;2.0197,-.0049,0;9.3921,-5.2568,0;6.2499,-3.6493,0;6.9689,-6.4853,0;10.9292,-.8393,0;-1.3377,-1.1283,0;3.7878,-1.4787,0;8.3165,2.7407,0;-.9799,-3.9269,0;1.7985,-2.4167,0;.1799,-4.7362,0;7.7337,1.9281,0;11.1325,-5.4397,0;-1.1551,-2.9424,0;.8139,-2.5919,0;-.1706,-2.7671,0;-2.4802,-4.0578,0;7.6485,-1.1771,0;6.3095,-.4137,0;9.6711,-4.2911,0;1.5163,-.869,0;2.617,-.8182,0;-2.7837,-2.3526,0;-1.1364,1.4753,0;9.5176,-7.0023,0;12.127,-5.5442,0;.0046,-3.7517,0;4.894,1.1223,0;4.6252,.5092,0;6.3344,1.5079,0;5.6689,1.5741,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;7.4296,-5.1905,0;7.2718,-4.5682,0;9.6913,-1.6127,0;9.3006,-2.1564,0;1.4301,1.3671,0;1.9866,1.0444,0;7.954,-3.3234,0;8.6225,-5.9599,0;9.2894,-.1767,0;-.3831,.3213,0;5.316,-.81,0;7.8135,-2.2339,0;9.3781,-3.2921,0;8.4352,.097,0;.5945,1.3669,0;.038,-1.0415,0;6.2006,-4.1468,0;6.2993,-3.1517,0;5.7524,-3.5999,0;7.2493,-6.8992,0;6.6885,-6.0713,0;6.5549,-6.7657,0;10.9787,-.3418,0;10.8798,-1.3369,0;11.4268,-.8888,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;8.7228,2.4492,0;7.9102,3.0321,0;8.6079,3.147,0;-.4876,-3.8393,0;-1.4722,-4.0145,0;-.8923,-4.4192,0;1.7109,-1.9244,0;1.8861,-2.909,0;2.2907,-2.3291,0;.6721,-4.6486,0;.2675,-5.2285,0;-.3124,-4.8238,0;8.14,1.6366,0;7.3274,2.2195,0;11.1848,-4.9424,0;11.0803,-5.9369,0;-1.2427,-2.4501,0;.9016,-3.0842,0;-.2582,-2.2749,0;-3.2759,-2.4402,0;-1.2225,1.9679,0;9.9674,-7.2206,0;12.4209,-5.1397,0;
Duplicates	DB11430
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11430.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11430.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11430.sdf