CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3825 (1513)

Formula C₄₈H₇₆O₁₈

MW 941.12

InChIKey ZIUOAVDHMLNSNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 142

Number_Heavy_Atoms 66

Number_Rings 9

Number_Bonds 150

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 18

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 3.01

logP 1.1766

PSA 261.98

MR 231.645

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -781.85141

PM7_Total_Energy_ev -12237.0025

PM7_Electronic_Energy_ev -168581.60566

PM7_Dipole_Debye 4.20314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev 0.751

PM7_COSMO_Area_square_ang 806.09

PM7_COSMO_Volue_cubic_ang 1132.02

PM7_Electron_Affinity_ev -0.751

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 9.938

PM7_Global_Hardness_ev 4.969

PM7_Global_Softness_ev 0.2012477359629704

PM7_Chemical_Potential_ev -4.218

PM7_Electronigativity_ev 4.218

PM7_Back_Donation_Energy_ev -1.24225

PM7_Electrophilicity_ev 1.7902519621654256

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S})-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]tetrahydropyran-3-yl] acetate

SMILES C(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)C)(C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3

InChI_3D 1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1

AuxInfo 1/0/N:40,41,42,45,46,43,44,47,4,5,6,7,9,8,1,10,48,12,13,11,14,2,3,15,16,21,22,30,18,17,20,23,26,24,27,25,29,28,19,31,32,33,37,35,36,38,34,39,62,49,55,56,57,59,58,60,61,50,51,52,63,54,64,65,66,53/E:(1,2)(4,5)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s6;s7;;;;;;s1s10;s4;s5;s6;s16;s7;s12;s13;s21;;s22;s24;s23;s25;s24;s26;s27;s28;s29;s11s14s16;s9s17s18;s8s17s34;s18s20;s10s19;s11s19;s2;s2;s3;s35;s36;s37;s37;s38;s30;d3;s12s31;s13s32;s14s39;s15s39;s30s33;s21;s22;s23;s24;s26;s27;s38;s48;s3s28;s20s32;s25s33;s29s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;/rC:12.3655,-9.0081,0;13.1934,-9.5689,0;7.8922,.1254,0;10.5251,-4.7196,0;9.6601,-4.2179,0;7.059,-5.7127,0;7.065,-2.7127,0;7.9241,-6.2144,0;7.9301,-3.2144,0;12.8458,-7.0979,0;9.8621,-7.1965,0;-.8675,1.5027,0;3.7828,-1.3199,0;9.6541,-7.2179,0;12.4373,-8.0106,0;10.5231,-5.7196,0;8.7931,-4.7162,0;7.061,-4.7127,0;11.2649,-6.3902,0;6.198,-3.211,0;-.8675,.4975,0;3.7887,-.3148,0;;1.5648,4.3794,0;4.6592,.1776,0;2.4309,4.8794,0;.8675,.4975,0;5.5237,-.3251,0;1.5589,3.3794,0;3.2999,4.3742,0;.8675,1.5027,0;5.5177,-1.3302,0;2.428,2.8742,0;9.6561,-6.2179,0;7.9281,-4.2144,0;8.7911,-5.7162,0;6.196,-4.211,0;12.2597,-6.2877,0;10.8564,-7.303,0;14.0931,-9.1323,0;13.1217,-10.5663,0;7.5548,1.0667,0;7.9261,-5.2144,0;9.6581,-5.2179,0;4.4732,-3.9036,0;5.5942,-5.8542,0;13.8341,-5.5237,0;5.0236,4.072,0;8.8761,-.0532,0;0,2.0104,0;4.6472,-1.8328,0;10.5191,-7.7196,0;11.4425,-8.1132,0;3.3029,3.369,0;-1.4629,-1.1481,0;3.4541,.6276,0;1.1236,-1.3417,0;-.1598,4.0823,0;1.3074,6.2211,0;1.2077,-.4429,0;11.986,-5.3259,0;6.0086,3.8993,0;7.2456,-.6375,0;5.8579,-2.2706,0;3.5436,1.5259,0;1.2132,2.441,0;11.9157,-9.2263,0;11.0174,-4.8074,0;10.6971,-4.2501,0;9.9823,-3.8355,0;9.3395,-3.8342,0;6.5668,-5.6249,0;6.8871,-6.1822,0;7.3872,-2.3303,0;6.7444,-2.3291,0;7.6019,-6.5968,0;8.2447,-6.5981,0;8.4223,-3.3023,0;8.102,-2.7449,0;13.2598,-7.3783,0;13.1939,-6.7389,0;9.3647,-7.2477,0;9.8611,-7.6965,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.2911,-1.2292,0;3.6071,-1.7881,0;9.1619,-7.1301,0;9.4822,-7.6874,0;12.9222,-8.1326,0;10.9803,-5.5172,0;8.7941,-4.2162,0;7.062,-4.2127,0;11.558,-6.7953,0;5.7054,-3.2968,0;-1.36,.5838,0;3.2957,-.3982,0;-.321,-.3833,0;1.3947,4.8496,0;4.9825,.559,0;2.753,5.2617,0;1.36,.5838,0;5.6966,.1441,0;1.067,3.4686,0;3.4714,4.8438,0;1.3597,1.4149,0;6.0105,-1.2454,0;2.1047,2.4928,0;13.8748,-8.6825,0;14.3114,-9.5822,0;14.5429,-8.914,0;13.6204,-10.6022,0;12.623,-10.5304,0;13.0858,-11.065,0;8.0255,1.2354,0;7.0841,.8981,0;7.3861,1.5374,0;7.4261,-5.2134,0;8.4261,-5.2154,0;7.9251,-5.7144,0;9.409,-4.7844,0;9.9072,-5.6514,0;10.0916,-4.9688,0;4.3854,-4.3959,0;4.561,-3.4114,0;3.981,-3.8158,0;5.1247,-5.6823,0;6.0637,-6.0262,0;5.4222,-6.3237,0;14.0524,-5.9735,0;13.6158,-5.0739,0;14.2839,-5.3054,0;5.11,4.5644,0;4.9373,3.5795,0;-1.9551,-1.2359,0;2.9624,.7183,0;.9521,-1.8113,0;-.4797,4.4666,0;1.4789,6.6908,0;1.6999,-.5306,0;12.334,-4.9669,0;6.3296,4.2826,0;

Duplicates ChEBI3825

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3825.sdf

Formula	C₄₈H₇₆O₁₈
MW	941.12
InChIKey	ZIUOAVDHMLNSNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	142
Number_Heavy_Atoms	66
Number_Rings	9
Number_Bonds	150
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	18
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	3.01
logP	1.1766
PSA	261.98
MR	231.645
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-781.85141
PM7_Total_Energy_ev	-12237.0025
PM7_Electronic_Energy_ev	-168581.60566
PM7_Dipole_Debye	4.20314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	0.751
PM7_COSMO_Area_square_ang	806.09
PM7_COSMO_Volue_cubic_ang	1132.02
PM7_Electron_Affinity_ev	-0.751
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	9.938
PM7_Global_Hardness_ev	4.969
PM7_Global_Softness_ev	0.2012477359629704
PM7_Chemical_Potential_ev	-4.218
PM7_Electronigativity_ev	4.218
PM7_Back_Donation_Energy_ev	-1.24225
PM7_Electrophilicity_ev	1.7902519621654256
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]tetrahydropyran-3-yl] acetate
SMILES	C(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)C)(C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3
InChI_3D	1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
AuxInfo	1/0/N:40,41,42,45,46,43,44,47,4,5,6,7,9,8,1,10,48,12,13,11,14,2,3,15,16,21,22,30,18,17,20,23,26,24,27,25,29,28,19,31,32,33,37,35,36,38,34,39,62,49,55,56,57,59,58,60,61,50,51,52,63,54,64,65,66,53/E:(1,2)(4,5)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s6;s7;;;;;;s1s10;s4;s5;s6;s16;s7;s12;s13;s21;;s22;s24;s23;s25;s24;s26;s27;s28;s29;s11s14s16;s9s17s18;s8s17s34;s18s20;s10s19;s11s19;s2;s2;s3;s35;s36;s37;s37;s38;s30;d3;s12s31;s13s32;s14s39;s15s39;s30s33;s21;s22;s23;s24;s26;s27;s38;s48;s3s28;s20s32;s25s33;s29s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;/rC:12.3655,-9.0081,0;13.1934,-9.5689,0;7.8922,.1254,0;10.5251,-4.7196,0;9.6601,-4.2179,0;7.059,-5.7127,0;7.065,-2.7127,0;7.9241,-6.2144,0;7.9301,-3.2144,0;12.8458,-7.0979,0;9.8621,-7.1965,0;-.8675,1.5027,0;3.7828,-1.3199,0;9.6541,-7.2179,0;12.4373,-8.0106,0;10.5231,-5.7196,0;8.7931,-4.7162,0;7.061,-4.7127,0;11.2649,-6.3902,0;6.198,-3.211,0;-.8675,.4975,0;3.7887,-.3148,0;;1.5648,4.3794,0;4.6592,.1776,0;2.4309,4.8794,0;.8675,.4975,0;5.5237,-.3251,0;1.5589,3.3794,0;3.2999,4.3742,0;.8675,1.5027,0;5.5177,-1.3302,0;2.428,2.8742,0;9.6561,-6.2179,0;7.9281,-4.2144,0;8.7911,-5.7162,0;6.196,-4.211,0;12.2597,-6.2877,0;10.8564,-7.303,0;14.0931,-9.1323,0;13.1217,-10.5663,0;7.5548,1.0667,0;7.9261,-5.2144,0;9.6581,-5.2179,0;4.4732,-3.9036,0;5.5942,-5.8542,0;13.8341,-5.5237,0;5.0236,4.072,0;8.8761,-.0532,0;0,2.0104,0;4.6472,-1.8328,0;10.5191,-7.7196,0;11.4425,-8.1132,0;3.3029,3.369,0;-1.4629,-1.1481,0;3.4541,.6276,0;1.1236,-1.3417,0;-.1598,4.0823,0;1.3074,6.2211,0;1.2077,-.4429,0;11.986,-5.3259,0;6.0086,3.8993,0;7.2456,-.6375,0;5.8579,-2.2706,0;3.5436,1.5259,0;1.2132,2.441,0;11.9157,-9.2263,0;11.0174,-4.8074,0;10.6971,-4.2501,0;9.9823,-3.8355,0;9.3395,-3.8342,0;6.5668,-5.6249,0;6.8871,-6.1822,0;7.3872,-2.3303,0;6.7444,-2.3291,0;7.6019,-6.5968,0;8.2447,-6.5981,0;8.4223,-3.3023,0;8.102,-2.7449,0;13.2598,-7.3783,0;13.1939,-6.7389,0;9.3647,-7.2477,0;9.8611,-7.6965,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.2911,-1.2292,0;3.6071,-1.7881,0;9.1619,-7.1301,0;9.4822,-7.6874,0;12.9222,-8.1326,0;10.9803,-5.5172,0;8.7941,-4.2162,0;7.062,-4.2127,0;11.558,-6.7953,0;5.7054,-3.2968,0;-1.36,.5838,0;3.2957,-.3982,0;-.321,-.3833,0;1.3947,4.8496,0;4.9825,.559,0;2.753,5.2617,0;1.36,.5838,0;5.6966,.1441,0;1.067,3.4686,0;3.4714,4.8438,0;1.3597,1.4149,0;6.0105,-1.2454,0;2.1047,2.4928,0;13.8748,-8.6825,0;14.3114,-9.5822,0;14.5429,-8.914,0;13.6204,-10.6022,0;12.623,-10.5304,0;13.0858,-11.065,0;8.0255,1.2354,0;7.0841,.8981,0;7.3861,1.5374,0;7.4261,-5.2134,0;8.4261,-5.2154,0;7.9251,-5.7144,0;9.409,-4.7844,0;9.9072,-5.6514,0;10.0916,-4.9688,0;4.3854,-4.3959,0;4.561,-3.4114,0;3.981,-3.8158,0;5.1247,-5.6823,0;6.0637,-6.0262,0;5.4222,-6.3237,0;14.0524,-5.9735,0;13.6158,-5.0739,0;14.2839,-5.3054,0;5.11,4.5644,0;4.9373,3.5795,0;-1.9551,-1.2359,0;2.9624,.7183,0;.9521,-1.8113,0;-.4797,4.4666,0;1.4789,6.6908,0;1.6999,-.5306,0;12.334,-4.9669,0;6.3296,4.2826,0;
Duplicates	ChEBI3825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3825.sdf