CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183879_s0 (98629)

Formula C₄₂H₆₆O₁₆

MW 826.97

InChIKey YQDXYGOKFNYKCJ-JDVNFPLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 130

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 16

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.69

logP 0.3518

PSA 273.36

MR 203.944

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -689.79294

PM7_Total_Energy_ev -10774.23891

PM7_Electronic_Energy_ev -139150.84382

PM7_Dipole_Debye 10.80051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.524

PM7_COSMO_Area_square_ang 695.52

PM7_COSMO_Volue_cubic_ang 977.25

PM7_Electron_Affinity_ev -0.524

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 1.9330130983015954

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-2-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4(C(=CC[C@@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)CO)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C42H66O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/f/h52H

InChI_3D 1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35+,38+,39+,40-,41-,42-/m1/s1

AuxInfo 1/1/N:38,39,37,40,35,36,1,5,6,10,11,7,9,8,12,13,41,42,2,14,18,26,17,16,22,21,20,19,24,23,15,25,3,28,27,4,33,32,34,29,31,30,55,56,48,52,51,50,49,54,53,43,47,44,46,45,58,57/E:(1,2)(52,53)/F:38,39,37,40,35,36,1,5,6,10,11,7,9,8,12,13,41,42,2,14,18,26,17,16,22,21,20,19,24,23,15,25,3,28,27,4,33,32,34,29,31,30,55,56,48,52,51,50,49,54,53,47,43,44,46,45,58,57/E:(1,2)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s6;s9;;;s2s12;s3;s5;s6;s13;s15;s19;;s21;s20;s21;s18;s22;s23;s24;s2s7;s4s8s9s14;s10s16s29;s13s16s17;s11s12;s17s25;s29;s31;s32;s33;s33;s34;s26;s34;d3;d4;s15s27;s26s28;s3;s18;s19;s20;s21;s22;s23;s24;s41;s42;s4s28;s25s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;-.9675,11.6986,0;-1.265,9.952,0;.4882,5.2064,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;.8254,4.2636,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;1.8182,4.0831,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.4368,7.6971,0;1.1338,5.9702,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.7821,6.7586,0;1.4739,5.0298,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;1.6751,15.6594,0;3.9822,5.7249,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-2.9305,.2551,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;4.8489,6.2235,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;.1684,5.5908,0;.0539,4.9586,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;.8227,3.7636,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;2.2506,3.832,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;2.1452,15.8296,0;1.2049,15.4892,0;4.2315,5.2915,0;3.7328,6.1582,0;-3.4227,.1673,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;5.2816,5.9729,0;

Duplicates ChEBI183879_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183879_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183879_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183879_s0.sdf

Formula	C₄₂H₆₆O₁₆
MW	826.97
InChIKey	YQDXYGOKFNYKCJ-JDVNFPLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	130
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	16
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.69
logP	0.3518
PSA	273.36
MR	203.944
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-689.79294
PM7_Total_Energy_ev	-10774.23891
PM7_Electronic_Energy_ev	-139150.84382
PM7_Dipole_Debye	10.80051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.524
PM7_COSMO_Area_square_ang	695.52
PM7_COSMO_Volue_cubic_ang	977.25
PM7_Electron_Affinity_ev	-0.524
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	1.9330130983015954
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-2-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4(C(=CC[C@@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)CO)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C42H66O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/f/h52H
InChI_3D	1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35+,38+,39+,40-,41-,42-/m1/s1
AuxInfo	1/1/N:38,39,37,40,35,36,1,5,6,10,11,7,9,8,12,13,41,42,2,14,18,26,17,16,22,21,20,19,24,23,15,25,3,28,27,4,33,32,34,29,31,30,55,56,48,52,51,50,49,54,53,43,47,44,46,45,58,57/E:(1,2)(52,53)/F:38,39,37,40,35,36,1,5,6,10,11,7,9,8,12,13,41,42,2,14,18,26,17,16,22,21,20,19,24,23,15,25,3,28,27,4,33,32,34,29,31,30,55,56,48,52,51,50,49,54,53,47,43,44,46,45,58,57/E:(1,2)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s6;s9;;;s2s12;s3;s5;s6;s13;s15;s19;;s21;s20;s21;s18;s22;s23;s24;s2s7;s4s8s9s14;s10s16s29;s13s16s17;s11s12;s17s25;s29;s31;s32;s33;s33;s34;s26;s34;d3;d4;s15s27;s26s28;s3;s18;s19;s20;s21;s22;s23;s24;s41;s42;s4s28;s25s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;-.9675,11.6986,0;-1.265,9.952,0;.4882,5.2064,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;.8254,4.2636,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;1.8182,4.0831,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.4368,7.6971,0;1.1338,5.9702,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.7821,6.7586,0;1.4739,5.0298,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;1.6751,15.6594,0;3.9822,5.7249,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-2.9305,.2551,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;4.8489,6.2235,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;.1684,5.5908,0;.0539,4.9586,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;.8227,3.7636,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;2.2506,3.832,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;2.1452,15.8296,0;1.2049,15.4892,0;4.2315,5.2915,0;3.7328,6.1582,0;-3.4227,.1673,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;5.2816,5.9729,0;
Duplicates	ChEBI183879_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183879_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183879_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183879_s0.sdf