CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184627 (99329)

Formula C₃₃H₅₈O₁₄

MW 678.81

InChIKey UHISGSDYAIIBMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 32

Unbranched_Chain 17

Chiral_Centers 11

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.64

logP 0.3447

PSA 225.06

MR 170.488

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.35194

PM7_Total_Energy_ev -8971.16158

PM7_Electronic_Energy_ev -108032.73058

PM7_Dipole_Debye 3.83091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 598.61

PM7_COSMO_Volue_cubic_ang 852.69

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 10.506

PM7_Global_Hardness_ev 5.253

PM7_Global_Softness_ev 0.19036740909956215

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.31325

PM7_Electrophilicity_ev 1.8528216257376737

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

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

InChI 1/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3

InChI_3D 1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1

AuxInfo 1/0/N:16,23,27,24,18,3,1,17,2,4,19,25,28,30,29,26,20,21,31,32,22,33,12,13,5,8,9,6,7,10,11,15,14,43,44,34,39,40,37,38,41,42,45,47,46,35,36/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s6;s7;s6;s7;s8;s9;s10;s11;;s1s2;s3;s4;s5;s12;s13;s16;s18;s19;s20;s23s24;s25;s26;s28s29;;;s31s32;d5;s12s14;s13s15;s6;s7;s8;s9;s10;s11;s21;s33;s5s31;s14s22;s15s32;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-7.1233,18.8762,0;-5.8528,17.3315,0;-6.772,19.8124,0;-6.2041,16.3952,0;-1.1223,10.2166,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.8397,20.6322,0;-6.4881,18.1038,0;-5.7856,19.9764,0;-5.5689,15.6229,0;-1.7575,10.9889,0;-1.4725,3.1448,0;1.5589,3.3794,0;-2.8262,20.4683,0;-4.7991,20.1403,0;-4.9336,14.8506,0;-2.3927,11.7612,0;-3.8126,20.3043,0;-4.2984,14.0782,0;-3.028,12.5336,0;-3.6632,13.3059,0;.4994,9.6082,0;1.7698,8.0635,0;1.1346,8.8359,0;-1.4735,9.2803,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-1.8182,4.0831,0;1.9069,9.4711,0;-.1358,10.3805,0;1.2132,2.441,0;2.4051,7.2912,0;-7.6165,18.7942,0;-5.3596,17.4135,0;-7.0896,20.1986,0;-6.6973,16.3132,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.7577,20.139,0;-1.9217,21.1254,0;-1.3465,20.7142,0;-6.1019,18.4214,0;-6.8742,17.7862,0;-5.7036,19.4832,0;-5.8675,20.4696,0;-5.1827,15.9405,0;-5.955,15.3053,0;-2.1437,10.6713,0;-1.3714,11.3065,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.9081,20.9615,0;-2.7442,19.975,0;-4.7171,19.6471,0;-4.8811,20.6336,0;-4.5475,15.1682,0;-5.3198,14.5329,0;-2.7789,11.4436,0;-2.0066,12.0788,0;-3.8946,20.7975,0;-3.7307,19.8111,0;-3.9122,14.3958,0;-4.6846,13.7606,0;-3.4141,12.216,0;-2.6418,12.8512,0;-3.277,13.6235,0;-4.0494,12.9883,0;.1132,9.2906,0;.8856,9.9258,0;2.156,8.3812,0;1.3837,7.7459,0;.7484,8.5183,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.311,4.168,0;1.825,9.9643,0;

Duplicates ChEBI184627

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184627.sdf

Formula	C₃₃H₅₈O₁₄
MW	678.81
InChIKey	UHISGSDYAIIBMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	32
Unbranched_Chain	17
Chiral_Centers	11
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.64
logP	0.3447
PSA	225.06
MR	170.488
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.35194
PM7_Total_Energy_ev	-8971.16158
PM7_Electronic_Energy_ev	-108032.73058
PM7_Dipole_Debye	3.83091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	598.61
PM7_COSMO_Volue_cubic_ang	852.69
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	10.506
PM7_Global_Hardness_ev	5.253
PM7_Global_Softness_ev	0.19036740909956215
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.31325
PM7_Electrophilicity_ev	1.8528216257376737
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3
InChI_3D	1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
AuxInfo	1/0/N:16,23,27,24,18,3,1,17,2,4,19,25,28,30,29,26,20,21,31,32,22,33,12,13,5,8,9,6,7,10,11,15,14,43,44,34,39,40,37,38,41,42,45,47,46,35,36/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s6;s7;s6;s7;s8;s9;s10;s11;;s1s2;s3;s4;s5;s12;s13;s16;s18;s19;s20;s23s24;s25;s26;s28s29;;;s31s32;d5;s12s14;s13s15;s6;s7;s8;s9;s10;s11;s21;s33;s5s31;s14s22;s15s32;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-7.1233,18.8762,0;-5.8528,17.3315,0;-6.772,19.8124,0;-6.2041,16.3952,0;-1.1223,10.2166,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.8397,20.6322,0;-6.4881,18.1038,0;-5.7856,19.9764,0;-5.5689,15.6229,0;-1.7575,10.9889,0;-1.4725,3.1448,0;1.5589,3.3794,0;-2.8262,20.4683,0;-4.7991,20.1403,0;-4.9336,14.8506,0;-2.3927,11.7612,0;-3.8126,20.3043,0;-4.2984,14.0782,0;-3.028,12.5336,0;-3.6632,13.3059,0;.4994,9.6082,0;1.7698,8.0635,0;1.1346,8.8359,0;-1.4735,9.2803,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-1.8182,4.0831,0;1.9069,9.4711,0;-.1358,10.3805,0;1.2132,2.441,0;2.4051,7.2912,0;-7.6165,18.7942,0;-5.3596,17.4135,0;-7.0896,20.1986,0;-6.6973,16.3132,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.7577,20.139,0;-1.9217,21.1254,0;-1.3465,20.7142,0;-6.1019,18.4214,0;-6.8742,17.7862,0;-5.7036,19.4832,0;-5.8675,20.4696,0;-5.1827,15.9405,0;-5.955,15.3053,0;-2.1437,10.6713,0;-1.3714,11.3065,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.9081,20.9615,0;-2.7442,19.975,0;-4.7171,19.6471,0;-4.8811,20.6336,0;-4.5475,15.1682,0;-5.3198,14.5329,0;-2.7789,11.4436,0;-2.0066,12.0788,0;-3.8946,20.7975,0;-3.7307,19.8111,0;-3.9122,14.3958,0;-4.6846,13.7606,0;-3.4141,12.216,0;-2.6418,12.8512,0;-3.277,13.6235,0;-4.0494,12.9883,0;.1132,9.2906,0;.8856,9.9258,0;2.156,8.3812,0;1.3837,7.7459,0;.7484,8.5183,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.311,4.168,0;1.825,9.9643,0;
Duplicates	ChEBI184627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184627.sdf