CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16063 (5373)

Formula C₃₂H₄₂O₁₄

MW 650.68

InChIKey FYIKIBQJAJRKQM-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 94

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.12

logP 0.4817

PSA 214.95

MR 152.319

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.5769

PM7_Total_Energy_ev -8629.2984

PM7_Electronic_Energy_ev -98609.88245

PM7_Dipole_Debye 4.39358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 526.21

PM7_COSMO_Volue_cubic_ang 738.78

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.338066123571731

OPENEYE_Name (1~{R},2~{R},2'~{S},5~{S},6~{R},7~{R},10~{R},13~{S})-5-[(~{S})-3-furyl-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methyl]-5,7,11,11-tetramethyl-8,15-dioxo-spiro[12,16-dioxatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane-6,3'-oxirane]-2'-carboxylic acid

SMILES c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC5C36COC(=O)CC6OC5(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]([C@]2(C)CC[C@H]3[C@@]([C@@]42O[C@@H]4C(=O)O)(C)C(=O)C[C@@H]2[C@]43COC(=O)C[C@@H]4OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/f/h39H

InChI_3D 1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1

AuxInfo 1/1/N:29,30,28,27,10,1,11,2,8,9,31,3,12,4,20,15,14,5,16,6,18,17,19,32,13,7,21,26,25,22,23,24,45,33,34,43,42,44,35,41,36,37,40,46,39,38/E:(1,2)(39,40)/F:29,30,28,27,10,1,11,2,8,9,31,3,12,4,20,15,14,5,16,6,18,17,19,32,13,7,21,26,25,22,23,24,45,33,34,43,42,44,41,35,36,37,40,46,39,38/E:(1,2)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;;s7;s8;s10;s9;;s17;s17;s18;s19;s5s15;s12s14s15s16;s13s22;s11s24;s14;s22;s25;s26;s26;s20;s4s25;d5;d6;d7;s2s3;s6s12;s13s24;s16s26;s20s21;s7;s17;s18;s19;s31;s21s32;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s41;s42;s43;s44;s45;/rC:.6088,5.393,0;-.3905,5.4304,0;.048,3.871,0;.8799,4.4288,0;5.9284,2.5249,0;5.0583,6.074,0;4.5582,.8913,0;6.8694,2.8632,0;6.0491,6.2092,0;4.5789,4.8006,0;3.6378,4.4623,0;5.2926,4.3578,0;4.5621,1.8913,0;7.0469,3.8473,0;5.3424,4.1548,0;6.6617,5.4188,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1649,3.1707,0;6.2834,4.4931,0;4.2238,2.8323,0;3.4603,3.4781,0;7.897,4.3739,0;4.4013,3.8165,0;2.5794,1.966,0;8.8381,4.7122,0;8.658,2.798,0;-2.5903,1.1954,0;1.8182,4.0831,0;5.7508,1.5407,0;4.4457,6.8644,0;5.4223,.3879,0;-.7407,4.4933,0;4.68,5.1483,0;3.578,2.0688,0;7.6589,5.3451,0;0,2.0104,0;3.6902,.3947,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;1.4725,3.1448,0;.9181,5.7858,0;-.6677,5.8464,0;.0287,3.3714,0;7.3694,2.8612,0;6.9543,2.3704,0;5.8965,6.6854,0;6.4915,6.4422,0;4.3306,5.2346,0;4.9631,5.1205,0;3.1378,4.4642,0;3.5529,4.955,0;5.4452,3.8817,0;4.8502,4.1248,0;5.0549,1.9762,0;6.5764,3.6781,0;5.7241,3.8319,0;6.1662,5.3512,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.7242,4.1982,0;4.0784,3.4347,0;4.0196,4.1394,0;3.0114,1.7143,0;2.1473,2.2177,0;2.3277,1.534,0;8.6689,5.1827,0;9.0072,4.2417,0;9.3086,4.8814,0;9.1082,3.0154,0;8.2077,2.5806,0;8.8754,2.3477,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.9911,4.5523,0;3.6883,-.1053,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;

Duplicates ChEBI16063

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16063.sdf

Formula	C₃₂H₄₂O₁₄
MW	650.68
InChIKey	FYIKIBQJAJRKQM-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	94
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.12
logP	0.4817
PSA	214.95
MR	152.319
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.5769
PM7_Total_Energy_ev	-8629.2984
PM7_Electronic_Energy_ev	-98609.88245
PM7_Dipole_Debye	4.39358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	526.21
PM7_COSMO_Volue_cubic_ang	738.78
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.338066123571731
OPENEYE_Name	(1~{R},2~{R},2'~{S},5~{S},6~{R},7~{R},10~{R},13~{S})-5-[(~{S})-3-furyl-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methyl]-5,7,11,11-tetramethyl-8,15-dioxo-spiro[12,16-dioxatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane-6,3'-oxirane]-2'-carboxylic acid
SMILES	c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC5C36COC(=O)CC6OC5(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]([C@]2(C)CC[C@H]3[C@@]([C@@]42O[C@@H]4C(=O)O)(C)C(=O)C[C@@H]2[C@]43COC(=O)C[C@@H]4OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/f/h39H
InChI_3D	1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1
AuxInfo	1/1/N:29,30,28,27,10,1,11,2,8,9,31,3,12,4,20,15,14,5,16,6,18,17,19,32,13,7,21,26,25,22,23,24,45,33,34,43,42,44,35,41,36,37,40,46,39,38/E:(1,2)(39,40)/F:29,30,28,27,10,1,11,2,8,9,31,3,12,4,20,15,14,5,16,6,18,17,19,32,13,7,21,26,25,22,23,24,45,33,34,43,42,44,41,35,36,37,40,46,39,38/E:(1,2)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;;s7;s8;s10;s9;;s17;s17;s18;s19;s5s15;s12s14s15s16;s13s22;s11s24;s14;s22;s25;s26;s26;s20;s4s25;d5;d6;d7;s2s3;s6s12;s13s24;s16s26;s20s21;s7;s17;s18;s19;s31;s21s32;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s41;s42;s43;s44;s45;/rC:.6088,5.393,0;-.3905,5.4304,0;.048,3.871,0;.8799,4.4288,0;5.9284,2.5249,0;5.0583,6.074,0;4.5582,.8913,0;6.8694,2.8632,0;6.0491,6.2092,0;4.5789,4.8006,0;3.6378,4.4623,0;5.2926,4.3578,0;4.5621,1.8913,0;7.0469,3.8473,0;5.3424,4.1548,0;6.6617,5.4188,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1649,3.1707,0;6.2834,4.4931,0;4.2238,2.8323,0;3.4603,3.4781,0;7.897,4.3739,0;4.4013,3.8165,0;2.5794,1.966,0;8.8381,4.7122,0;8.658,2.798,0;-2.5903,1.1954,0;1.8182,4.0831,0;5.7508,1.5407,0;4.4457,6.8644,0;5.4223,.3879,0;-.7407,4.4933,0;4.68,5.1483,0;3.578,2.0688,0;7.6589,5.3451,0;0,2.0104,0;3.6902,.3947,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;1.4725,3.1448,0;.9181,5.7858,0;-.6677,5.8464,0;.0287,3.3714,0;7.3694,2.8612,0;6.9543,2.3704,0;5.8965,6.6854,0;6.4915,6.4422,0;4.3306,5.2346,0;4.9631,5.1205,0;3.1378,4.4642,0;3.5529,4.955,0;5.4452,3.8817,0;4.8502,4.1248,0;5.0549,1.9762,0;6.5764,3.6781,0;5.7241,3.8319,0;6.1662,5.3512,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.7242,4.1982,0;4.0784,3.4347,0;4.0196,4.1394,0;3.0114,1.7143,0;2.1473,2.2177,0;2.3277,1.534,0;8.6689,5.1827,0;9.0072,4.2417,0;9.3086,4.8814,0;9.1082,3.0154,0;8.2077,2.5806,0;8.8754,2.3477,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.9911,4.5523,0;3.6883,-.1053,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;
Duplicates	ChEBI16063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16063.sdf