CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3192 (1092)

Formula C₃₂H₄₂O₁₆

MW 682.67

InChIKey AKSGLPBROCFVSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 16

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.86

logP -2.3686

PSA 245.04

MR 156.105

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -631.13216

PM7_Total_Energy_ev -9220.97021

PM7_Electronic_Energy_ev -109918.11929

PM7_Dipole_Debye 4.93617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 537.45

PM7_COSMO_Volue_cubic_ang 754.28

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 9.476

PM7_Global_Hardness_ev 4.738

PM7_Global_Softness_ev 0.21105951878429718

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.1845

PM7_Electrophilicity_ev 2.9889915576192485

OPENEYE_Name methyl (1~{R},2~{S},3~{R},6~{R},8~{S},9~{S},13~{S},14~{R},15~{R},16~{S},17~{S})-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-11-ene-17-carboxylate

SMILES C1=C(C(=O)C(C2C1(C3C(C(C4(C5C3(CO4)C(C2)OC(=O)C5OC(=O)C=C(C)C)C(=O)OC)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3

InChI_3D 1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1

AuxInfo 1/0/N:27,28,29,30,31,5,9,1,32,10,6,11,13,2,22,16,7,3,19,18,20,17,12,15,14,21,4,23,8,24,26,25,45,35,33,42,41,43,40,44,34,36,48,38,46,39,37,47/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;d5;s5;;;;s3;s4;s9s11;s12;;s9;s15;;s18;s18;s17;s19;s20;s1s13s15;s8s14s21;s10s14s15s16;s6;s6;s11;s24;;s22;d3;d4;d7;d8;s4s16;s10s25;s22s23;s17;s18;s19;s20;s21;s32;s2s23;s7s12;s8s31;s1;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s40;s41;s42;s43;s44;s45;/rC:3.5776,1.9696,0;2.9378,2.7381,0;3.2835,3.6765,0;8.1593,1.8801,0;8.6698,-1.5616,0;9.5338,-2.065,0;8.6737,-.5616,0;6.7608,-.9588,0;5.8943,3.2475,0;5.2597,1.1696,0;4.269,3.8463,0;7.8136,.9418,0;4.9088,3.0777,0;6.8281,.772,0;5.3628,1.6956,0;6.534,2.4789,0;4.8296,.8496,0;;-.8675,.4975,0;.8675,.4975,0;5.2956,-.0351,0;-.8675,1.5027,0;.8675,1.5027,0;4.5631,2.1393,0;6.2948,-.074,0;6.1883,1.5406,0;9.5299,-3.065,0;10.4018,-1.5684,0;5.788,4.7153,0;3.9233,2.9079,0;6.6936,-2.6895,0;-1.4725,3.1448,0;2.6438,4.4451,0;9.1448,2.0499,0;9.5417,-.065,0;7.7601,-.9976,0;7.5195,2.6487,0;5.3255,.1718,0;0,2.0104,0;3.4463,-.2223,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.4309,-1.0259,0;-1.8182,4.0831,0;1.2132,2.441,0;7.8096,-.0582,0;6.2276,-1.8047,0;3.4047,1.5004,0;8.2358,-1.8099,0;6.3283,3.4958,0;5.7251,3.718,0;5.1237,1.6508,0;4.7669,1.0847,0;4.0998,4.3168,0;8.3056,.853,0;5.2287,2.6934,0;7.106,.3564,0;5.6295,2.1186,0;6.0413,2.394,0;4.4593,1.1857,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;4.8195,-.1878,0;-1.3597,1.4149,0;1.3597,1.4149,0;9.0299,-3.0631,0;10.0299,-3.067,0;9.5279,-3.565,0;10.6501,-2.0024,0;10.1535,-1.1344,0;10.8358,-1.3201,0;6.0363,4.2813,0;5.5397,5.1493,0;6.222,4.9636,0;4.3076,3.2278,0;3.539,2.588,0;3.6034,3.2922,0;6.2512,-2.9225,0;7.136,-2.4565,0;6.9266,-3.1319,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.514,-.7177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.0356,-1.3322,0;-2.311,4.168,0;

Duplicates ChEBI3192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3192.sdf

Formula	C₃₂H₄₂O₁₆
MW	682.67
InChIKey	AKSGLPBROCFVSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	16
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.86
logP	-2.3686
PSA	245.04
MR	156.105
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-631.13216
PM7_Total_Energy_ev	-9220.97021
PM7_Electronic_Energy_ev	-109918.11929
PM7_Dipole_Debye	4.93617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	537.45
PM7_COSMO_Volue_cubic_ang	754.28
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	9.476
PM7_Global_Hardness_ev	4.738
PM7_Global_Softness_ev	0.21105951878429718
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.1845
PM7_Electrophilicity_ev	2.9889915576192485
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},6~{R},8~{S},9~{S},13~{S},14~{R},15~{R},16~{S},17~{S})-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-11-ene-17-carboxylate
SMILES	C1=C(C(=O)C(C2C1(C3C(C(C4(C5C3(CO4)C(C2)OC(=O)C5OC(=O)C=C(C)C)C(=O)OC)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3
InChI_3D	1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1
AuxInfo	1/0/N:27,28,29,30,31,5,9,1,32,10,6,11,13,2,22,16,7,3,19,18,20,17,12,15,14,21,4,23,8,24,26,25,45,35,33,42,41,43,40,44,34,36,48,38,46,39,37,47/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;d5;s5;;;;s3;s4;s9s11;s12;;s9;s15;;s18;s18;s17;s19;s20;s1s13s15;s8s14s21;s10s14s15s16;s6;s6;s11;s24;;s22;d3;d4;d7;d8;s4s16;s10s25;s22s23;s17;s18;s19;s20;s21;s32;s2s23;s7s12;s8s31;s1;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s40;s41;s42;s43;s44;s45;/rC:3.5776,1.9696,0;2.9378,2.7381,0;3.2835,3.6765,0;8.1593,1.8801,0;8.6698,-1.5616,0;9.5338,-2.065,0;8.6737,-.5616,0;6.7608,-.9588,0;5.8943,3.2475,0;5.2597,1.1696,0;4.269,3.8463,0;7.8136,.9418,0;4.9088,3.0777,0;6.8281,.772,0;5.3628,1.6956,0;6.534,2.4789,0;4.8296,.8496,0;;-.8675,.4975,0;.8675,.4975,0;5.2956,-.0351,0;-.8675,1.5027,0;.8675,1.5027,0;4.5631,2.1393,0;6.2948,-.074,0;6.1883,1.5406,0;9.5299,-3.065,0;10.4018,-1.5684,0;5.788,4.7153,0;3.9233,2.9079,0;6.6936,-2.6895,0;-1.4725,3.1448,0;2.6438,4.4451,0;9.1448,2.0499,0;9.5417,-.065,0;7.7601,-.9976,0;7.5195,2.6487,0;5.3255,.1718,0;0,2.0104,0;3.4463,-.2223,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.4309,-1.0259,0;-1.8182,4.0831,0;1.2132,2.441,0;7.8096,-.0582,0;6.2276,-1.8047,0;3.4047,1.5004,0;8.2358,-1.8099,0;6.3283,3.4958,0;5.7251,3.718,0;5.1237,1.6508,0;4.7669,1.0847,0;4.0998,4.3168,0;8.3056,.853,0;5.2287,2.6934,0;7.106,.3564,0;5.6295,2.1186,0;6.0413,2.394,0;4.4593,1.1857,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;4.8195,-.1878,0;-1.3597,1.4149,0;1.3597,1.4149,0;9.0299,-3.0631,0;10.0299,-3.067,0;9.5279,-3.565,0;10.6501,-2.0024,0;10.1535,-1.1344,0;10.8358,-1.3201,0;6.0363,4.2813,0;5.5397,5.1493,0;6.222,4.9636,0;4.3076,3.2278,0;3.539,2.588,0;3.6034,3.2922,0;6.2512,-2.9225,0;7.136,-2.4565,0;6.9266,-3.1319,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.514,-.7177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.0356,-1.3322,0;-2.311,4.168,0;
Duplicates	ChEBI3192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3192.sdf