CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188279_s0 (102630)

Formula C₃₉H₅₄O₁₁

MW 698.85

InChIKey BYWKXGOBXNXUER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.78

logP 4.9174

PSA 162.1

MR 182.53

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.29401

PM7_Total_Energy_ev -8766.53478

PM7_Electronic_Energy_ev -113220.20003

PM7_Dipole_Debye 6.5551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 582

PM7_COSMO_Volue_cubic_ang 865.53

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.361

PM7_Global_Hardness_ev 4.6805

PM7_Global_Softness_ev 0.21365238756543103

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.170125

PM7_Electrophilicity_ev 2.3592885642559556

OPENEYE_Name [(1~{S},2~{S},4~{R},6~{S},7~{R},8~{R},9~{R},10~{S},11~{R},16~{S},18~{R})-6-(3-furyl)-9-hydroxy-18-[(2~{R})-2-hydroxy-3-methyl-butanoyl]oxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-12-en-8-yl] (2~{R},3~{S})-2-acetoxy-3-methyl-pentanoate

SMILES c1cocc1C2CC3C4(C2(C(C(C5C4(C(CC6C5(C=CC(=O)C6(C)C)C)OC(=O)C(C(C)C)O)C)O)OC(=O)C(C(C)CC)OC(=O)C)C)O3

Canonical_SMILES CC[C@@H]([C@H](C(=O)O[C@H]1[C@H](O)[C@@H]2[C@@]([C@@]34[C@]1(C)[C@@H](C[C@H]4O3)c1ccoc1)(C)[C@H](OC(=O)[C@@H](C(C)C)O)C[C@H]1[C@@]2(C)C=CC(=O)C1(C)C)OC(=O)C)C

InChI 1/C39H54O11/c1-11-20(4)30(47-21(5)40)34(45)49-32-29(43)31-36(8)14-12-25(41)35(6,7)24(36)17-26(48-33(44)28(42)19(2)3)38(31,10)39-27(50-39)16-23(37(32,39)9)22-13-15-46-18-22/h12-15,18-20,23-24,26-32,42-43H,11,16-17H2,1-10H3

InChI_3D 1S/C39H54O11/c1-11-20(4)30(47-21(5)40)34(45)49-32-29(43)31-36(8)14-12-25(41)35(6,7)24(36)17-26(48-33(44)28(42)19(2)3)38(31,10)39-27(50-39)16-23(37(32,39)9)22-13-15-46-18-22/h12-15,18-20,23-24,26-32,42-43H,11,16-17H2,1-10H3/t20-,23-,24+,26+,27+,28+,29+,30+,31-,32-,36+,37+,38+,39+/m0/s1

AuxInfo 1/0/N:31,32,33,34,25,27,28,26,29,30,35,5,1,6,2,11,12,3,38,39,8,4,13,14,7,17,16,36,18,37,15,19,9,10,21,20,22,23,24,41,40,47,46,42,43,44,50,48,49,45/E:(2,3)(6,7)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;;;;s4s11;s12;;s11;s12;s15;s18;s6s14s15;s7s14;s13s19;s15s17;s16s22s23;s8;s20;s21;s21;s22;s23;;;;;s31;s9;s10;s32s33s36;s34s35s37;d7;d8;d9;d10;s2s3;s16s24;s18;s36;s9s17;s10s19;s8s37;s1;s2;s3;s5;s6;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;s38;s39;s46;s47;/rC:7.7747,3.2068,0;8.4546,3.9401,0;6.9864,4.6243,0;6.867,3.6299,0;.0052,1.0055,0;.8737,1.5067,0;;2.7351,7.6841,0;5.1009,-.6228,0;2.7528,5.29,0;5.9174,1.954,0;2.601,-.5161,0;5.3376,2.7793,0;1.7367,-.0103,0;2.6129,1.4979,0;5.3113,1.1475,0;3.4769,-.0205,0;2.6204,2.5056,0;3.5045,2.9993,0;1.7427,.9967,0;.8635,-.5043,0;4.3734,2.4833,0;3.4817,.9819,0;4.363,1.4751,0;3.5098,8.3164,0;2.607,.4937,0;1.5005,-1.2751,0;-.2697,-1.8378,0;4.5812,4.2209,0;3.4946,1.9818,0;.2237,8.389,0;7.2402,-1.2734,0;8.0584,-.1199,0;.7135,6.2072,0;.856,7.6143,0;6.0867,-.4552,0;2.1205,6.0648,0;7.0726,-.2875,0;1.4883,6.8395,0;-.8686,-.4956,0;1.8001,8.0389,0;4.7531,-1.5604,0;3.7399,5.4502,0;7.9724,4.8166,0;4.5534,.4901,0;1.6339,2.3415,0;6.2544,-1.441,0;4.4627,.1471,0;2.398,4.3551,0;2.8953,6.6971,0;7.8709,2.7162,0;8.9509,3.879,0;6.6202,4.9647,0;-.4271,1.2567,0;.8755,2.0067,0;6.2943,2.2826,0;6.2835,1.6135,0;2.9194,-.9016,0;2.277,-.8969,0;5.1416,3.2393,0;1.3055,.2429,0;2.181,1.7497,0;5.677,.8065,0;3.6444,-.4916,0;2.4551,2.9775,0;3.8308,3.3781,0;3.826,7.929,0;3.1937,8.7038,0;3.8972,8.6326,0;2.8585,.9258,0;2.3555,.0615,0;3.0391,.2422,0;1.8859,-.9566,0;1.1151,-1.5937,0;1.819,-1.6606,0;.1113,-2.1616,0;-.6507,-1.514,0;-.5935,-2.2188,0;4.0847,4.2803,0;5.0776,4.1616,0;4.6406,4.7174,0;2.9946,1.9883,0;3.9945,1.9754,0;3.501,2.4818,0;.6111,8.7051,0;-.0924,8.7764,0;-.1637,8.0729,0;6.7473,-1.3572,0;7.7331,-1.1895,0;7.324,-1.7663,0;8.1422,-.6128,0;7.9746,.3731,0;8.5513,-.036,0;.3974,6.5946,0;1.0297,5.8199,0;.3261,5.8911,0;.4686,7.2981,0;1.2433,7.9304,0;6.0029,.0378,0;1.7332,5.7486,0;6.9887,.2054,0;1.8756,7.1557,0;1.3163,2.7277,0;5.8694,-1.7601,0;

Duplicates ChEBI188279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188279_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188279_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188279_s0.sdf

Formula	C₃₉H₅₄O₁₁
MW	698.85
InChIKey	BYWKXGOBXNXUER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.78
logP	4.9174
PSA	162.1
MR	182.53
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.29401
PM7_Total_Energy_ev	-8766.53478
PM7_Electronic_Energy_ev	-113220.20003
PM7_Dipole_Debye	6.5551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	582
PM7_COSMO_Volue_cubic_ang	865.53
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.361
PM7_Global_Hardness_ev	4.6805
PM7_Global_Softness_ev	0.21365238756543103
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.170125
PM7_Electrophilicity_ev	2.3592885642559556
OPENEYE_Name	[(1~{S},2~{S},4~{R},6~{S},7~{R},8~{R},9~{R},10~{S},11~{R},16~{S},18~{R})-6-(3-furyl)-9-hydroxy-18-[(2~{R})-2-hydroxy-3-methyl-butanoyl]oxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-12-en-8-yl] (2~{R},3~{S})-2-acetoxy-3-methyl-pentanoate
SMILES	c1cocc1C2CC3C4(C2(C(C(C5C4(C(CC6C5(C=CC(=O)C6(C)C)C)OC(=O)C(C(C)C)O)C)O)OC(=O)C(C(C)CC)OC(=O)C)C)O3
Canonical_SMILES	CC[C@@H]([C@H](C(=O)O[C@H]1[C@H](O)[C@@H]2[C@@]([C@@]34[C@]1(C)[C@@H](C[C@H]4O3)c1ccoc1)(C)[C@H](OC(=O)[C@@H](C(C)C)O)C[C@H]1[C@@]2(C)C=CC(=O)C1(C)C)OC(=O)C)C
InChI	1/C39H54O11/c1-11-20(4)30(47-21(5)40)34(45)49-32-29(43)31-36(8)14-12-25(41)35(6,7)24(36)17-26(48-33(44)28(42)19(2)3)38(31,10)39-27(50-39)16-23(37(32,39)9)22-13-15-46-18-22/h12-15,18-20,23-24,26-32,42-43H,11,16-17H2,1-10H3
InChI_3D	1S/C39H54O11/c1-11-20(4)30(47-21(5)40)34(45)49-32-29(43)31-36(8)14-12-25(41)35(6,7)24(36)17-26(48-33(44)28(42)19(2)3)38(31,10)39-27(50-39)16-23(37(32,39)9)22-13-15-46-18-22/h12-15,18-20,23-24,26-32,42-43H,11,16-17H2,1-10H3/t20-,23-,24+,26+,27+,28+,29+,30+,31-,32-,36+,37+,38+,39+/m0/s1
AuxInfo	1/0/N:31,32,33,34,25,27,28,26,29,30,35,5,1,6,2,11,12,3,38,39,8,4,13,14,7,17,16,36,18,37,15,19,9,10,21,20,22,23,24,41,40,47,46,42,43,44,50,48,49,45/E:(2,3)(6,7)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;;;;s4s11;s12;;s11;s12;s15;s18;s6s14s15;s7s14;s13s19;s15s17;s16s22s23;s8;s20;s21;s21;s22;s23;;;;;s31;s9;s10;s32s33s36;s34s35s37;d7;d8;d9;d10;s2s3;s16s24;s18;s36;s9s17;s10s19;s8s37;s1;s2;s3;s5;s6;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;s38;s39;s46;s47;/rC:7.7747,3.2068,0;8.4546,3.9401,0;6.9864,4.6243,0;6.867,3.6299,0;.0052,1.0055,0;.8737,1.5067,0;;2.7351,7.6841,0;5.1009,-.6228,0;2.7528,5.29,0;5.9174,1.954,0;2.601,-.5161,0;5.3376,2.7793,0;1.7367,-.0103,0;2.6129,1.4979,0;5.3113,1.1475,0;3.4769,-.0205,0;2.6204,2.5056,0;3.5045,2.9993,0;1.7427,.9967,0;.8635,-.5043,0;4.3734,2.4833,0;3.4817,.9819,0;4.363,1.4751,0;3.5098,8.3164,0;2.607,.4937,0;1.5005,-1.2751,0;-.2697,-1.8378,0;4.5812,4.2209,0;3.4946,1.9818,0;.2237,8.389,0;7.2402,-1.2734,0;8.0584,-.1199,0;.7135,6.2072,0;.856,7.6143,0;6.0867,-.4552,0;2.1205,6.0648,0;7.0726,-.2875,0;1.4883,6.8395,0;-.8686,-.4956,0;1.8001,8.0389,0;4.7531,-1.5604,0;3.7399,5.4502,0;7.9724,4.8166,0;4.5534,.4901,0;1.6339,2.3415,0;6.2544,-1.441,0;4.4627,.1471,0;2.398,4.3551,0;2.8953,6.6971,0;7.8709,2.7162,0;8.9509,3.879,0;6.6202,4.9647,0;-.4271,1.2567,0;.8755,2.0067,0;6.2943,2.2826,0;6.2835,1.6135,0;2.9194,-.9016,0;2.277,-.8969,0;5.1416,3.2393,0;1.3055,.2429,0;2.181,1.7497,0;5.677,.8065,0;3.6444,-.4916,0;2.4551,2.9775,0;3.8308,3.3781,0;3.826,7.929,0;3.1937,8.7038,0;3.8972,8.6326,0;2.8585,.9258,0;2.3555,.0615,0;3.0391,.2422,0;1.8859,-.9566,0;1.1151,-1.5937,0;1.819,-1.6606,0;.1113,-2.1616,0;-.6507,-1.514,0;-.5935,-2.2188,0;4.0847,4.2803,0;5.0776,4.1616,0;4.6406,4.7174,0;2.9946,1.9883,0;3.9945,1.9754,0;3.501,2.4818,0;.6111,8.7051,0;-.0924,8.7764,0;-.1637,8.0729,0;6.7473,-1.3572,0;7.7331,-1.1895,0;7.324,-1.7663,0;8.1422,-.6128,0;7.9746,.3731,0;8.5513,-.036,0;.3974,6.5946,0;1.0297,5.8199,0;.3261,5.8911,0;.4686,7.2981,0;1.2433,7.9304,0;6.0029,.0378,0;1.7332,5.7486,0;6.9887,.2054,0;1.8756,7.1557,0;1.3163,2.7277,0;5.8694,-1.7601,0;
Duplicates	ChEBI188279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188279_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188279_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188279_s0.sdf