CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192844_s0 (106358)

Formula C₃₂H₅₄O₁₃

MW 646.77

InChIKey ISGIJSAAZOHCAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 13

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.74

logP -0.2856

PSA 218.99

MR 164.648

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -554.68207

PM7_Total_Energy_ev -8497.21705

PM7_Electronic_Energy_ev -101226.4059

PM7_Dipole_Debye 3.44774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev 0.472

PM7_COSMO_Area_square_ang 555.35

PM7_COSMO_Volue_cubic_ang 827.74

PM7_Electron_Affinity_ev -0.472

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 1.9989993107321555

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{Z},5~{S},6~{E},10~{E},14~{S})-5-hydroxy-2,6,10,14-tetramethyl-14-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexadeca-2,6,10,15-tetraenoxy]tetrahydropyran-3,4,5-triol

SMILES C=CC(C)(CCC=C(C)CCC=C(C)C(CC=C(C)COC1C(C(C(C(O1)CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC/C(=CC[C@@H](/C(=C/CC/C(=C/CC[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C=C)C)/C)/C)O)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H54O13/c1-6-32(5,45-31-29(41)27(39)25(37)23(16-34)44-31)14-8-10-18(2)9-7-11-20(4)21(35)13-12-19(3)17-42-30-28(40)26(38)24(36)22(15-33)43-30/h6,10-12,21-31,33-41H,1,7-9,13-17H2,2-5H3

InChI_3D 1S/C32H54O13/c1-6-32(5,45-31-29(41)27(39)25(37)23(16-34)44-31)14-8-10-18(2)9-7-11-20(4)21(35)13-12-19(3)17-42-30-28(40)26(38)24(36)22(15-33)43-30/h6,10-12,21-31,33-41H,1,7-9,13-17H2,2-5H3/b18-10+,19-12-,20-11+/t21-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+/m0/s1

AuxInfo 1/0/N:1,19,20,21,22,2,23,24,26,3,5,4,25,30,28,29,27,6,7,8,31,15,16,11,12,9,10,13,14,17,18,32,41,42,43,37,38,35,36,39,40,44,33,34,45/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w3;w4;w5;;;s9;s10;s9;s10;s11;s12;s13;s14;s6;s7;s8;;s5;s3;s4;s6s23;s7;s15;s16;s24;s8s25;s2s22s30;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s28;s29;s31;s17s27;s18s32;s1;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:11.3823,1.8916,0;10.7426,2.6601,0;8.2733,4.6356,0;2.8901,4.4875,0;4.6897,5.033,0;7.5047,3.9958,0;1.9046,4.3177,0;4.5199,6.0185,0;;12.6472,6.9778,0;-.8675,.4975,0;13.5147,6.4803,0;.8675,.4975,0;11.7797,6.4803,0;-.8675,1.5027,0;13.5147,5.4751,0;.8675,1.5027,0;11.7797,5.4751,0;7.6745,3.0104,0;1.2649,5.0863,0;5.2885,6.6582,0;12.0266,3.2527,0;5.628,4.6873,0;9.2116,4.2899,0;3.2358,5.4258,0;6.5663,4.3415,0;1.5589,3.3794,0;-1.4725,3.1448,0;14.1197,3.833,0;10.1499,3.9442,0;3.5816,6.3642,0;11.0883,3.5985,0;0,2.0104,0;12.6472,4.9674,0;1.1236,-1.3417,0;11.5236,8.3195,0;-1.4629,-1.1481,0;14.1101,8.126,0;2.5912,.7997,0;10.056,6.1781,0;-1.8182,4.0831,0;14.4654,2.8947,0;3.9273,7.3025,0;1.2132,2.441,0;11.434,4.5368,0;11.2095,1.4224,0;11.8751,1.9764,0;10.2498,2.5752,0;8.1884,5.1283,0;3.21,4.1032,0;4.3054,4.7131,0;-.321,-.3833,0;12.9682,7.3612,0;-1.36,.5838,0;14.0072,6.394,0;1.0376,.0273,0;11.6096,6.9505,0;-1.3597,1.4149,0;14.0069,5.5629,0;1.3597,1.4149,0;11.2875,5.5629,0;8.1672,3.0952,0;7.1817,2.9255,0;7.7593,2.5176,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;5.6083,6.2739,0;4.9686,7.0425,0;5.6727,6.9781,0;11.8538,2.7836,0;12.1995,3.7219,0;12.4958,3.0799,0;5.8009,5.1564,0;5.4551,4.2181,0;9.0387,3.8207,0;9.3844,4.7591,0;3.705,5.253,0;2.7667,5.5987,0;6.3935,3.8724,0;6.7392,4.8107,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;14.5889,4.0059,0;13.6505,3.6602,0;9.9771,3.475,0;10.3228,4.4133,0;3.1124,6.537,0;.9521,-1.8113,0;11.6951,8.7892,0;-1.9551,-1.2359,0;14.6023,8.2137,0;2.9122,.4164,0;9.735,6.5615,0;-2.311,4.168,0;14.9582,2.8098,0;3.6074,7.6868,0;

Duplicates ChEBI192844_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192844_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192844_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192844_s0.sdf

Formula	C₃₂H₅₄O₁₃
MW	646.77
InChIKey	ISGIJSAAZOHCAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	13
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.74
logP	-0.2856
PSA	218.99
MR	164.648
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-554.68207
PM7_Total_Energy_ev	-8497.21705
PM7_Electronic_Energy_ev	-101226.4059
PM7_Dipole_Debye	3.44774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	0.472
PM7_COSMO_Area_square_ang	555.35
PM7_COSMO_Volue_cubic_ang	827.74
PM7_Electron_Affinity_ev	-0.472
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	1.9989993107321555
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{Z},5~{S},6~{E},10~{E},14~{S})-5-hydroxy-2,6,10,14-tetramethyl-14-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexadeca-2,6,10,15-tetraenoxy]tetrahydropyran-3,4,5-triol
SMILES	C=CC(C)(CCC=C(C)CCC=C(C)C(CC=C(C)COC1C(C(C(C(O1)CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC/C(=CC[C@@H](/C(=C/CC/C(=C/CC[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C=C)C)/C)/C)O)/C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H54O13/c1-6-32(5,45-31-29(41)27(39)25(37)23(16-34)44-31)14-8-10-18(2)9-7-11-20(4)21(35)13-12-19(3)17-42-30-28(40)26(38)24(36)22(15-33)43-30/h6,10-12,21-31,33-41H,1,7-9,13-17H2,2-5H3
InChI_3D	1S/C32H54O13/c1-6-32(5,45-31-29(41)27(39)25(37)23(16-34)44-31)14-8-10-18(2)9-7-11-20(4)21(35)13-12-19(3)17-42-30-28(40)26(38)24(36)22(15-33)43-30/h6,10-12,21-31,33-41H,1,7-9,13-17H2,2-5H3/b18-10+,19-12-,20-11+/t21-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+/m0/s1
AuxInfo	1/0/N:1,19,20,21,22,2,23,24,26,3,5,4,25,30,28,29,27,6,7,8,31,15,16,11,12,9,10,13,14,17,18,32,41,42,43,37,38,35,36,39,40,44,33,34,45/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w3;w4;w5;;;s9;s10;s9;s10;s11;s12;s13;s14;s6;s7;s8;;s5;s3;s4;s6s23;s7;s15;s16;s24;s8s25;s2s22s30;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s28;s29;s31;s17s27;s18s32;s1;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:11.3823,1.8916,0;10.7426,2.6601,0;8.2733,4.6356,0;2.8901,4.4875,0;4.6897,5.033,0;7.5047,3.9958,0;1.9046,4.3177,0;4.5199,6.0185,0;;12.6472,6.9778,0;-.8675,.4975,0;13.5147,6.4803,0;.8675,.4975,0;11.7797,6.4803,0;-.8675,1.5027,0;13.5147,5.4751,0;.8675,1.5027,0;11.7797,5.4751,0;7.6745,3.0104,0;1.2649,5.0863,0;5.2885,6.6582,0;12.0266,3.2527,0;5.628,4.6873,0;9.2116,4.2899,0;3.2358,5.4258,0;6.5663,4.3415,0;1.5589,3.3794,0;-1.4725,3.1448,0;14.1197,3.833,0;10.1499,3.9442,0;3.5816,6.3642,0;11.0883,3.5985,0;0,2.0104,0;12.6472,4.9674,0;1.1236,-1.3417,0;11.5236,8.3195,0;-1.4629,-1.1481,0;14.1101,8.126,0;2.5912,.7997,0;10.056,6.1781,0;-1.8182,4.0831,0;14.4654,2.8947,0;3.9273,7.3025,0;1.2132,2.441,0;11.434,4.5368,0;11.2095,1.4224,0;11.8751,1.9764,0;10.2498,2.5752,0;8.1884,5.1283,0;3.21,4.1032,0;4.3054,4.7131,0;-.321,-.3833,0;12.9682,7.3612,0;-1.36,.5838,0;14.0072,6.394,0;1.0376,.0273,0;11.6096,6.9505,0;-1.3597,1.4149,0;14.0069,5.5629,0;1.3597,1.4149,0;11.2875,5.5629,0;8.1672,3.0952,0;7.1817,2.9255,0;7.7593,2.5176,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;5.6083,6.2739,0;4.9686,7.0425,0;5.6727,6.9781,0;11.8538,2.7836,0;12.1995,3.7219,0;12.4958,3.0799,0;5.8009,5.1564,0;5.4551,4.2181,0;9.0387,3.8207,0;9.3844,4.7591,0;3.705,5.253,0;2.7667,5.5987,0;6.3935,3.8724,0;6.7392,4.8107,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;14.5889,4.0059,0;13.6505,3.6602,0;9.9771,3.475,0;10.3228,4.4133,0;3.1124,6.537,0;.9521,-1.8113,0;11.6951,8.7892,0;-1.9551,-1.2359,0;14.6023,8.2137,0;2.9122,.4164,0;9.735,6.5615,0;-2.311,4.168,0;14.9582,2.8098,0;3.6074,7.6868,0;
Duplicates	ChEBI192844_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192844_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192844_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192844_s0.sdf