CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182480_s0 (97573)

Formula C₃₅H₆₀O₁₅

MW 720.85

InChIKey LOTLMZWGLBOKFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 111

Rotat_Bonds 29

Unbranched_Chain 9

Chiral_Centers 9

ONatoms 15

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.15

logP 2.3068

PSA 213.81

MR 179.211

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -722.29303

PM7_Total_Energy_ev -9540.85395

PM7_Electronic_Energy_ev -116760.63657

PM7_Dipole_Debye 6.96784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev 0.579

PM7_COSMO_Area_square_ang 691.44

PM7_COSMO_Volue_cubic_ang 922.08

PM7_Electron_Affinity_ev -0.579

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 10.679

PM7_Global_Hardness_ev 5.3395

PM7_Global_Softness_ev 0.18728345350688266

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.334875

PM7_Electrophilicity_ev 2.1221425461185506

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R})-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)tetrahydropyran-3-yl] decanoate

SMILES C(=O)(CCCCCCCCC)OC1C(C(C(OC1OC2(C(C(C(O2)CO)O)OC(=O)CC(C)C)CO)CO)OC(=O)C(C)C)OC(=O)C(C)C

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

InChI 1/C35H60O15/c1-8-9-10-11-12-13-14-15-25(39)45-30-29(48-33(43)22(6)7)28(47-32(42)21(4)5)24(18-37)44-34(30)50-35(19-38)31(27(41)23(17-36)49-35)46-26(40)16-20(2)3/h20-24,27-31,34,36-38,41H,8-19H2,1-7H3

InChI_3D 1S/C35H60O15/c1-8-9-10-11-12-13-14-15-25(39)45-30-29(48-33(43)22(6)7)28(47-32(42)21(4)5)24(18-37)44-34(30)50-35(19-38)31(27(41)23(17-36)49-35)46-26(40)16-20(2)3/h20-24,27-31,34,36-38,41H,8-19H2,1-7H3/t23-,24+,27-,28+,29+,30+,31+,34-,35-/m1/s1

AuxInfo 1/0/N:14,19,20,17,18,15,16,26,28,30,32,31,29,27,21,22,23,24,25,35,34,33,10,11,1,2,6,7,5,8,9,4,3,12,13,43,44,45,36,37,42,39,38,40,46,47,49,48,41,50/E:(2,3)(4,5)(6,7)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s8;s9;;;;;;;;s1;s2;s10;s11;s13;s14;s21;s26;s27;s28;s29;s30s31;s3s15s16;s4s17s18;s19s20s22;d1;d2;d3;d4;s11s12;s10s13;s6;s23;s24;s25;s1s8;s2s9;s3s5;s4s7;s12s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;s34;s35;s42;s43;s44;s45;/rC:2.9341,1.7391,0;-.0719,2.9306,0;2.1086,-1.169,0;-2.4473,-1.3237,0;;1.0391,6.0329,0;-.8675,.4975,0;.8675,.4975,0;1.1068,5.0337,0;1.9681,6.403,0;-.8675,1.5027,0;.8675,1.5027,0;2.0775,4.7869,0;11.7989,3.2933,0;1.9839,-2.5777,0;3.5173,-1.2936,0;-3.7279,-1.9238,0;-1.8472,-2.6042,0;-2.2619,3.3822,0;-2.4289,4.7865,0;3.9191,1.9118,0;-.8576,3.5492,0;3.4196,7.3805,0;-2.5903,1.1954,0;3.6479,4.0146,0;10.8139,3.1206,0;4.9041,2.0845,0;9.829,2.9479,0;5.8891,2.2572,0;8.844,2.7753,0;6.874,2.4299,0;7.859,2.6026,0;2.7506,-1.9356,0;-2.7875,-2.264,0;-1.6433,4.1679,0;2.2921,2.5057,0;-.2149,1.9408,0;2.4515,-.2296,0;-3.0916,-.5589,0;0,2.0104,0;2.6121,5.6375,0;.0538,5.8623,0;4.2491,7.939,0;-3.5748,1.0198,0;4.0892,4.912,0;2.5912,.7997,0;.8567,3.3016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-.321,-.3833,0;.9032,6.514,0;-1.36,.5838,0;1.0376,.0273,0;.6072,5.0526,0;1.7346,6.8451,0;-1.0404,1.9719,0;1.3597,1.4149,0;11.7126,3.7858,0;11.8853,2.8009,0;12.2914,3.3797,0;1.6629,-2.1943,0;2.305,-2.961,0;1.6006,-2.8987,0;3.8383,-1.6769,0;3.1962,-.9103,0;3.9006,-.9726,0;-3.898,-2.394,0;-3.5578,-1.4536,0;-4.1981,-1.7537,0;-2.0173,-3.0744,0;-1.6771,-2.134,0;-1.377,-2.7743,0;-1.8691,3.0729,0;-2.6548,3.6915,0;-2.5712,2.9894,0;-2.7383,4.3937,0;-2.1196,5.1794,0;-2.8218,5.0959,0;3.8328,2.4043,0;4.0055,1.4193,0;-1.1669,3.1564,0;-.5483,3.942,0;3.1403,7.7952,0;3.6989,6.9657,0;-2.6781,1.6877,0;-2.5025,.7032,0;3.4272,3.5659,0;4.0966,3.794,0;10.9003,2.6282,0;10.7276,3.6131,0;4.8177,2.577,0;4.9904,1.592,0;9.9153,2.4555,0;9.7426,3.4404,0;5.8027,2.7497,0;5.9754,1.7647,0;8.9303,2.2828,0;8.7576,3.2677,0;6.7877,2.9224,0;6.9604,1.9374,0;7.9454,2.1101,0;7.7727,3.095,0;3.0716,-2.319,0;-2.9576,-2.7342,0;-1.3339,4.5607,0;-.2664,6.2463,0;4.2146,8.4378,0;-3.8969,1.4022,0;4.5881,4.9452,0;

Duplicates ChEBI182480_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182480_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182480_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182480_s0.sdf

Formula	C₃₅H₆₀O₁₅
MW	720.85
InChIKey	LOTLMZWGLBOKFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	111
Rotat_Bonds	29
Unbranched_Chain	9
Chiral_Centers	9
ONatoms	15
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.15
logP	2.3068
PSA	213.81
MR	179.211
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-722.29303
PM7_Total_Energy_ev	-9540.85395
PM7_Electronic_Energy_ev	-116760.63657
PM7_Dipole_Debye	6.96784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	0.579
PM7_COSMO_Area_square_ang	691.44
PM7_COSMO_Volue_cubic_ang	922.08
PM7_Electron_Affinity_ev	-0.579
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	10.679
PM7_Global_Hardness_ev	5.3395
PM7_Global_Softness_ev	0.18728345350688266
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.334875
PM7_Electrophilicity_ev	2.1221425461185506
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R})-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)tetrahydropyran-3-yl] decanoate
SMILES	C(=O)(CCCCCCCCC)OC1C(C(C(OC1OC2(C(C(C(O2)CO)O)OC(=O)CC(C)C)CO)CO)OC(=O)C(C)C)OC(=O)C(C)C
Canonical_SMILES	CCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)CO)O[C@@]1(CO)O[C@@H]([C@H]([C@@H]1OC(=O)CC(C)C)O)CO
InChI	1/C35H60O15/c1-8-9-10-11-12-13-14-15-25(39)45-30-29(48-33(43)22(6)7)28(47-32(42)21(4)5)24(18-37)44-34(30)50-35(19-38)31(27(41)23(17-36)49-35)46-26(40)16-20(2)3/h20-24,27-31,34,36-38,41H,8-19H2,1-7H3
InChI_3D	1S/C35H60O15/c1-8-9-10-11-12-13-14-15-25(39)45-30-29(48-33(43)22(6)7)28(47-32(42)21(4)5)24(18-37)44-34(30)50-35(19-38)31(27(41)23(17-36)49-35)46-26(40)16-20(2)3/h20-24,27-31,34,36-38,41H,8-19H2,1-7H3/t23-,24+,27-,28+,29+,30+,31+,34-,35-/m1/s1
AuxInfo	1/0/N:14,19,20,17,18,15,16,26,28,30,32,31,29,27,21,22,23,24,25,35,34,33,10,11,1,2,6,7,5,8,9,4,3,12,13,43,44,45,36,37,42,39,38,40,46,47,49,48,41,50/E:(2,3)(4,5)(6,7)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s8;s9;;;;;;;;s1;s2;s10;s11;s13;s14;s21;s26;s27;s28;s29;s30s31;s3s15s16;s4s17s18;s19s20s22;d1;d2;d3;d4;s11s12;s10s13;s6;s23;s24;s25;s1s8;s2s9;s3s5;s4s7;s12s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;s34;s35;s42;s43;s44;s45;/rC:2.9341,1.7391,0;-.0719,2.9306,0;2.1086,-1.169,0;-2.4473,-1.3237,0;;1.0391,6.0329,0;-.8675,.4975,0;.8675,.4975,0;1.1068,5.0337,0;1.9681,6.403,0;-.8675,1.5027,0;.8675,1.5027,0;2.0775,4.7869,0;11.7989,3.2933,0;1.9839,-2.5777,0;3.5173,-1.2936,0;-3.7279,-1.9238,0;-1.8472,-2.6042,0;-2.2619,3.3822,0;-2.4289,4.7865,0;3.9191,1.9118,0;-.8576,3.5492,0;3.4196,7.3805,0;-2.5903,1.1954,0;3.6479,4.0146,0;10.8139,3.1206,0;4.9041,2.0845,0;9.829,2.9479,0;5.8891,2.2572,0;8.844,2.7753,0;6.874,2.4299,0;7.859,2.6026,0;2.7506,-1.9356,0;-2.7875,-2.264,0;-1.6433,4.1679,0;2.2921,2.5057,0;-.2149,1.9408,0;2.4515,-.2296,0;-3.0916,-.5589,0;0,2.0104,0;2.6121,5.6375,0;.0538,5.8623,0;4.2491,7.939,0;-3.5748,1.0198,0;4.0892,4.912,0;2.5912,.7997,0;.8567,3.3016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-.321,-.3833,0;.9032,6.514,0;-1.36,.5838,0;1.0376,.0273,0;.6072,5.0526,0;1.7346,6.8451,0;-1.0404,1.9719,0;1.3597,1.4149,0;11.7126,3.7858,0;11.8853,2.8009,0;12.2914,3.3797,0;1.6629,-2.1943,0;2.305,-2.961,0;1.6006,-2.8987,0;3.8383,-1.6769,0;3.1962,-.9103,0;3.9006,-.9726,0;-3.898,-2.394,0;-3.5578,-1.4536,0;-4.1981,-1.7537,0;-2.0173,-3.0744,0;-1.6771,-2.134,0;-1.377,-2.7743,0;-1.8691,3.0729,0;-2.6548,3.6915,0;-2.5712,2.9894,0;-2.7383,4.3937,0;-2.1196,5.1794,0;-2.8218,5.0959,0;3.8328,2.4043,0;4.0055,1.4193,0;-1.1669,3.1564,0;-.5483,3.942,0;3.1403,7.7952,0;3.6989,6.9657,0;-2.6781,1.6877,0;-2.5025,.7032,0;3.4272,3.5659,0;4.0966,3.794,0;10.9003,2.6282,0;10.7276,3.6131,0;4.8177,2.577,0;4.9904,1.592,0;9.9153,2.4555,0;9.7426,3.4404,0;5.8027,2.7497,0;5.9754,1.7647,0;8.9303,2.2828,0;8.7576,3.2677,0;6.7877,2.9224,0;6.9604,1.9374,0;7.9454,2.1101,0;7.7727,3.095,0;3.0716,-2.319,0;-2.9576,-2.7342,0;-1.3339,4.5607,0;-.2664,6.2463,0;4.2146,8.4378,0;-3.8969,1.4022,0;4.5881,4.9452,0;
Duplicates	ChEBI182480_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182480_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182480_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182480_s0.sdf