CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180810_t1 (96597)

Formula C₃₃H₅₈O₁₅

MW 694.81

InChIKey XDBQONLMRMZRFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 107

Rotat_Bonds 32

Unbranched_Chain 11

Chiral_Centers 11

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.69

logP 0.3593

PSA 231.13

MR 171.086

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -697.21275

PM7_Total_Energy_ev -9266.87493

PM7_Electronic_Energy_ev -112756.31739

PM7_Dipole_Debye 3.41372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.337

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 611.11

PM7_COSMO_Volue_cubic_ang 903.43

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 10.337

PM7_Energy_Gap_ev 10.291

PM7_Global_Hardness_ev 5.1455

PM7_Global_Softness_ev 0.194344572927801

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -1.286375

PM7_Electrophilicity_ev 2.6189556165581576

OPENEYE_Name [(2~{S})-2-[(~{E})-hex-2-enoyl]oxy-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] dodecanoate

SMILES C(=CC(=O)OC(COC(=O)CCCCCCCCCCC)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)CCC

Canonical_SMILES CCC/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCCC)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

InChI 1/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h13,16,21-23,26-34,37-42H,3-12,14-15,17-20H2,1-2H3

InChI_3D 1S/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h13,16,21-23,26-34,37-42H,3-12,14-15,17-20H2,1-2H3/b16-13+/t21-,22-,23-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1

AuxInfo 1/0/N:16,15,22,18,24,2,26,28,30,29,27,25,1,23,19,17,20,31,32,21,33,11,12,4,3,7,8,5,6,9,10,14,13,44,35,34,40,41,38,39,42,43,45,48,47,46,36,37/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;;;w1s3;s2s15;s4;s11;s12;s16;s19;s22;s23;s24;s25;s26;s27;s28s29;;;s31s32;d3;d4;s11s13;s12s14;s5;s6;s7;s8;s9;s10;s20;s4s31;s3s33;s13s21;s14s32;s1;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;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;s38;s39;s40;s41;s42;s43;s44;/rC:-2.2826,8.2679,0;-3.0549,7.6327,0;-.574,8.5519,0;.2154,11.3168,0;;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;-4.5996,6.3623,0;-6.772,19.8124,0;-1.3463,7.9167,0;-3.8273,6.9975,0;-.4198,12.0891,0;-1.4725,3.1448,0;1.5589,3.3794,0;-6.1368,19.0401,0;-1.055,12.8615,0;-5.5016,18.2678,0;-1.6903,13.6338,0;-4.8664,17.4954,0;-2.3255,14.4061,0;-4.2311,16.7231,0;-2.9607,15.1785,0;-3.5959,15.9508,0;.4994,9.6082,0;1.7698,8.0635,0;1.1346,8.8359,0;-.738,9.5384,0;1.2019,11.4808,0;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;-.1358,10.3805,0;.3623,8.2006,0;1.2132,2.441,0;2.4051,7.2912,0;-2.3646,8.7612,0;-3.3726,8.0189,0;-2.7373,7.2465,0;-.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;-4.9172,6.7484,0;-4.282,5.9761,0;-4.9858,6.0446,0;-6.3859,20.13,0;-7.1582,19.4948,0;-7.0896,20.1986,0;-1.2644,7.4234,0;-4.1449,7.3836,0;-3.5097,6.6113,0;-.0336,12.4068,0;-.806,11.7715,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;-6.523,18.7225,0;-5.7506,19.3577,0;-.6689,13.1791,0;-1.4412,12.5439,0;-5.8878,17.9502,0;-5.1154,18.5854,0;-1.3041,13.9514,0;-2.0764,13.3162,0;-5.2525,17.1778,0;-4.4802,17.8131,0;-1.9393,14.7237,0;-2.7116,14.0885,0;-4.6173,16.4055,0;-3.845,17.0407,0;-2.5745,15.4961,0;-3.3469,14.8608,0;-3.9821,15.6332,0;-3.2098,16.2684,0;.8856,9.9258,0;.1132,9.2906,0;1.3837,7.7459,0;2.156,8.3812,0;1.5208,9.1535,0;.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;

Duplicates ChEBI180810_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180810_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180810_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180810_t1.sdf

Formula	C₃₃H₅₈O₁₅
MW	694.81
InChIKey	XDBQONLMRMZRFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	107
Rotat_Bonds	32
Unbranched_Chain	11
Chiral_Centers	11
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.69
logP	0.3593
PSA	231.13
MR	171.086
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-697.21275
PM7_Total_Energy_ev	-9266.87493
PM7_Electronic_Energy_ev	-112756.31739
PM7_Dipole_Debye	3.41372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.337
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	611.11
PM7_COSMO_Volue_cubic_ang	903.43
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	10.337
PM7_Energy_Gap_ev	10.291
PM7_Global_Hardness_ev	5.1455
PM7_Global_Softness_ev	0.194344572927801
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-1.286375
PM7_Electrophilicity_ev	2.6189556165581576
OPENEYE_Name	[(2~{S})-2-[(~{E})-hex-2-enoyl]oxy-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] dodecanoate
SMILES	C(=CC(=O)OC(COC(=O)CCCCCCCCCCC)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)CCC
Canonical_SMILES	CCC/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCCC)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
InChI	1/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h13,16,21-23,26-34,37-42H,3-12,14-15,17-20H2,1-2H3
InChI_3D	1S/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h13,16,21-23,26-34,37-42H,3-12,14-15,17-20H2,1-2H3/b16-13+/t21-,22-,23-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
AuxInfo	1/0/N:16,15,22,18,24,2,26,28,30,29,27,25,1,23,19,17,20,31,32,21,33,11,12,4,3,7,8,5,6,9,10,14,13,44,35,34,40,41,38,39,42,43,45,48,47,46,36,37/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;;;w1s3;s2s15;s4;s11;s12;s16;s19;s22;s23;s24;s25;s26;s27;s28s29;;;s31s32;d3;d4;s11s13;s12s14;s5;s6;s7;s8;s9;s10;s20;s4s31;s3s33;s13s21;s14s32;s1;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;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;s38;s39;s40;s41;s42;s43;s44;/rC:-2.2826,8.2679,0;-3.0549,7.6327,0;-.574,8.5519,0;.2154,11.3168,0;;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;-4.5996,6.3623,0;-6.772,19.8124,0;-1.3463,7.9167,0;-3.8273,6.9975,0;-.4198,12.0891,0;-1.4725,3.1448,0;1.5589,3.3794,0;-6.1368,19.0401,0;-1.055,12.8615,0;-5.5016,18.2678,0;-1.6903,13.6338,0;-4.8664,17.4954,0;-2.3255,14.4061,0;-4.2311,16.7231,0;-2.9607,15.1785,0;-3.5959,15.9508,0;.4994,9.6082,0;1.7698,8.0635,0;1.1346,8.8359,0;-.738,9.5384,0;1.2019,11.4808,0;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;-.1358,10.3805,0;.3623,8.2006,0;1.2132,2.441,0;2.4051,7.2912,0;-2.3646,8.7612,0;-3.3726,8.0189,0;-2.7373,7.2465,0;-.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;-4.9172,6.7484,0;-4.282,5.9761,0;-4.9858,6.0446,0;-6.3859,20.13,0;-7.1582,19.4948,0;-7.0896,20.1986,0;-1.2644,7.4234,0;-4.1449,7.3836,0;-3.5097,6.6113,0;-.0336,12.4068,0;-.806,11.7715,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;-6.523,18.7225,0;-5.7506,19.3577,0;-.6689,13.1791,0;-1.4412,12.5439,0;-5.8878,17.9502,0;-5.1154,18.5854,0;-1.3041,13.9514,0;-2.0764,13.3162,0;-5.2525,17.1778,0;-4.4802,17.8131,0;-1.9393,14.7237,0;-2.7116,14.0885,0;-4.6173,16.4055,0;-3.845,17.0407,0;-2.5745,15.4961,0;-3.3469,14.8608,0;-3.9821,15.6332,0;-3.2098,16.2684,0;.8856,9.9258,0;.1132,9.2906,0;1.3837,7.7459,0;2.156,8.3812,0;1.5208,9.1535,0;.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;
Duplicates	ChEBI180810_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180810_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180810_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180810_t1.sdf