CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191642_s0 (105417)

Formula C₄₂H₆₄O₁₆

MW 824.96

InChIKey QUKCKUMUBOPETR-JDVNFPLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 128

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 16

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.87

logP 0.5584

PSA 270.2

MR 202.982

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -712.87124

PM7_Total_Energy_ev -10748.17727

PM7_Electronic_Energy_ev -144145.01302

PM7_Dipole_Debye 7.42504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 664.84

PM7_COSMO_Volue_cubic_ang 966.99

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.26407019045581

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{S},3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-formyl-2-hydroxy-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-8~{a}-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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(C(C(CC5(C4C1)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)(C=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)C=O)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/C42H64O16/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/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)/f/h52H

InChI_3D 1S/C42H64O16/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/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(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:40,41,39,37,36,38,1,6,7,11,12,8,10,9,13,14,42,3,2,15,19,27,18,17,23,22,21,20,25,24,16,26,4,29,28,5,35,34,31,30,33,32,56,43,49,53,52,51,50,55,54,44,48,45,47,46,58,57/E:(1,2)(52,53)/F:40,41,39,37,36,38,1,6,7,11,12,8,10,9,13,14,42,3,2,15,19,27,18,17,23,22,21,20,25,24,16,26,4,29,28,5,35,34,31,30,33,32,56,43,49,53,52,51,50,55,54,48,44,45,47,46,58,57/E:(1,2)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;;s7;s10;;;s2s13;s4;s6;s7;s14;s16;s20;;s22;s21;s22;s19;s23;s24;s25;s2s8;s3s18s26;s5s9s10s15;s11s17s30;s14s17s18;s12s13;s30;s31;s33;s34;s35;s35;s27;d3;d4;d5;s16s28;s27s29;s4;s19;s20;s21;s22;s23;s24;s25;s42;s5s29;s26s28;s1;s3;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;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:5.9404,4.8561,0;5.9468,5.8661,0;.5796,4.2171,0;-1.2132,2.441,0;6.8705,9.1393,0;5.0621,4.354,0;2.4397,5.8998,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;8.6197,7.3671,0;7.7128,5.845,0;3.2998,3.3713,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;2.4315,2.8725,0;-.8675,.4975,0;;6.3375,12.3559,0;7.3214,12.1772,0;.8675,.4975,0;5.6864,11.5969,0;1.5589,3.3794,0;7.6576,11.2298,0;.8675,1.5027,0;6.0226,10.6496,0;5.0723,6.3823,0;1.5655,4.3844,0;6.8496,7.3894,0;4.1939,5.882,0;3.3041,4.3713,0;8.6023,6.3426,0;5.0645,5.3823,0;.9774,6.0326,0;3.3222,5.3918,0;2.4351,3.8764,0;10.3303,6.6192,0;9.1766,4.6895,0;9.1785,12.0956,0;-.0583,4.9872,0;-.5734,3.2096,0;7.7425,9.6289,0;0,2.0104,0;7.0099,10.4612,0;-2.1987,2.6108,0;3.5532,1.5293,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.8299,13.2445,0;7.3321,13.9271,0;1.8525,.6702,0;4.163,10.7356,0;10.0475,12.5903,0;6.0106,9.6496,0;1.2132,2.441,0;6.3721,4.6038,0;.4055,3.7483,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;3.7925,3.4563,0;3.4694,2.9009,0;6.405,6.6209,0;-1.3597,1.4149,0;4.1784,4.3681,0;2.4338,4.3805,0;2.1091,2.4903,0;-1.36,.5838,0;-.321,-.3833,0;6.5118,12.8245,0;7.8145,12.2605,0;1.0376,.0273,0;5.3688,11.9831,0;1.067,3.4688,0;7.9775,10.8455,0;1.3597,1.4149,0;5.5293,10.5677,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;8.9311,12.5301,0;9.4258,11.6611,0;-2.3716,3.08,0;3.3811,1.0598,0;-1.9551,-1.2359,0;.9521,-1.8113,0;4.8344,13.7445,0;7.7667,14.1745,0;2.1735,.2869,0;3.7323,10.9895,0;10.0506,13.0903,0;

Duplicates ChEBI191642_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191642_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191642_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191642_s0.sdf

Formula	C₄₂H₆₄O₁₆
MW	824.96
InChIKey	QUKCKUMUBOPETR-JDVNFPLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	128
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	16
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.87
logP	0.5584
PSA	270.2
MR	202.982
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-712.87124
PM7_Total_Energy_ev	-10748.17727
PM7_Electronic_Energy_ev	-144145.01302
PM7_Dipole_Debye	7.42504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	664.84
PM7_COSMO_Volue_cubic_ang	966.99
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.26407019045581
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{S},3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-formyl-2-hydroxy-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-8~{a}-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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(C(C(CC5(C4C1)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)(C=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)C=O)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/C42H64O16/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/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)/f/h52H
InChI_3D	1S/C42H64O16/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/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(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:40,41,39,37,36,38,1,6,7,11,12,8,10,9,13,14,42,3,2,15,19,27,18,17,23,22,21,20,25,24,16,26,4,29,28,5,35,34,31,30,33,32,56,43,49,53,52,51,50,55,54,44,48,45,47,46,58,57/E:(1,2)(52,53)/F:40,41,39,37,36,38,1,6,7,11,12,8,10,9,13,14,42,3,2,15,19,27,18,17,23,22,21,20,25,24,16,26,4,29,28,5,35,34,31,30,33,32,56,43,49,53,52,51,50,55,54,48,44,45,47,46,58,57/E:(1,2)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;;s7;s10;;;s2s13;s4;s6;s7;s14;s16;s20;;s22;s21;s22;s19;s23;s24;s25;s2s8;s3s18s26;s5s9s10s15;s11s17s30;s14s17s18;s12s13;s30;s31;s33;s34;s35;s35;s27;d3;d4;d5;s16s28;s27s29;s4;s19;s20;s21;s22;s23;s24;s25;s42;s5s29;s26s28;s1;s3;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;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:5.9404,4.8561,0;5.9468,5.8661,0;.5796,4.2171,0;-1.2132,2.441,0;6.8705,9.1393,0;5.0621,4.354,0;2.4397,5.8998,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;8.6197,7.3671,0;7.7128,5.845,0;3.2998,3.3713,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;2.4315,2.8725,0;-.8675,.4975,0;;6.3375,12.3559,0;7.3214,12.1772,0;.8675,.4975,0;5.6864,11.5969,0;1.5589,3.3794,0;7.6576,11.2298,0;.8675,1.5027,0;6.0226,10.6496,0;5.0723,6.3823,0;1.5655,4.3844,0;6.8496,7.3894,0;4.1939,5.882,0;3.3041,4.3713,0;8.6023,6.3426,0;5.0645,5.3823,0;.9774,6.0326,0;3.3222,5.3918,0;2.4351,3.8764,0;10.3303,6.6192,0;9.1766,4.6895,0;9.1785,12.0956,0;-.0583,4.9872,0;-.5734,3.2096,0;7.7425,9.6289,0;0,2.0104,0;7.0099,10.4612,0;-2.1987,2.6108,0;3.5532,1.5293,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.8299,13.2445,0;7.3321,13.9271,0;1.8525,.6702,0;4.163,10.7356,0;10.0475,12.5903,0;6.0106,9.6496,0;1.2132,2.441,0;6.3721,4.6038,0;.4055,3.7483,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;3.7925,3.4563,0;3.4694,2.9009,0;6.405,6.6209,0;-1.3597,1.4149,0;4.1784,4.3681,0;2.4338,4.3805,0;2.1091,2.4903,0;-1.36,.5838,0;-.321,-.3833,0;6.5118,12.8245,0;7.8145,12.2605,0;1.0376,.0273,0;5.3688,11.9831,0;1.067,3.4688,0;7.9775,10.8455,0;1.3597,1.4149,0;5.5293,10.5677,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;8.9311,12.5301,0;9.4258,11.6611,0;-2.3716,3.08,0;3.3811,1.0598,0;-1.9551,-1.2359,0;.9521,-1.8113,0;4.8344,13.7445,0;7.7667,14.1745,0;2.1735,.2869,0;3.7323,10.9895,0;10.0506,13.0903,0;
Duplicates	ChEBI191642_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191642_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191642_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191642_s0.sdf