CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183953_s0 (98701)

Formula C₃₀H₅₀O₁₅

MW 650.72

InChIKey UPRCEYHEHWELCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 27

Unbranched_Chain 5

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 2

XLogP3 0

XLogP 3.19

logP 0.7886

PSA 213.81

MR 155.176

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -701.65357

PM7_Total_Energy_ev -8791.32077

PM7_Electronic_Energy_ev -101133.84347

PM7_Dipole_Debye 5.40802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.218

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 606.84

PM7_COSMO_Volue_cubic_ang 799.97

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 10.218

PM7_Energy_Gap_ev 10.718

PM7_Global_Hardness_ev 5.359

PM7_Global_Softness_ev 0.1866019779809666

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.33975

PM7_Electrophilicity_ev 2.202825247247621

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R})-4-acetoxy-3-hydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)-4,5-di(pentanoyloxy)tetrahydropyran-3-yl] hexanoate

SMILES C(=O)(C)OC1C(C(OC1CO)(CO)OC2C(C(C(C(O2)CO)OC(=O)CCCC)OC(=O)CCCC)OC(=O)CCCCC)O

Canonical_SMILES CCCCCC(=O)O[C@@H]1[C@@H](O[C@@]2(CO)O[C@@H]([C@H]([C@@H]2O)OC(=O)C)CO)O[C@H]([C@@H]([C@@H]1OC(=O)CCCC)OC(=O)CCCC)CO

InChI 1/C30H50O15/c1-5-8-11-14-23(37)43-27-26(42-22(36)13-10-7-3)24(41-21(35)12-9-6-2)19(15-31)40-29(27)45-30(17-33)28(38)25(39-18(4)34)20(16-32)44-30/h19-20,24-29,31-33,38H,5-17H2,1-4H3

InChI_3D 1S/C30H50O15/c1-5-8-11-14-23(37)43-27-26(42-22(36)13-10-7-3)24(41-21(35)12-9-6-2)19(15-31)40-29(27)45-30(17-33)28(38)25(39-18(4)34)20(16-32)44-30/h19-20,24-29,31-33,38H,5-17H2,1-4H3/t19-,20+,24-,25+,26-,27-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:17,16,15,14,26,25,24,30,28,27,29,19,18,20,21,22,23,1,10,11,3,2,4,6,7,5,8,9,12,13,38,39,40,31,33,32,34,37,41,35,43,42,44,36,45/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s6;s7;s8;s9;s1;;;;s2;s3;s4;s10;s11;s13;s15;s16;s17;s18s24;s19s25;s20;s26s29;d1;d2;d3;d4;s10s12;s11s13;s9;s21;s22;s23;s1s7;s2s5;s3s6;s4s8;s12s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s37;s38;s39;s40;/rC:5.0415,3.7574,0;.7807,-2.281,0;-2.4473,-1.3237,0;3.2333,.0331,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;5.6806,2.9883,0;3.3488,-5.3477,0;-3.8081,-5.0851,0;8.1581,.8965,0;1.4227,-3.0477,0;-2.7875,-2.264,0;4.2182,.2057,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;2.7068,-4.581,0;-3.4679,-4.1447,0;7.1732,.7238,0;2.0647,-3.8144,0;-3.1277,-3.2044,0;5.2032,.3784,0;6.1882,.5511,0;5.388,4.6954,0;-.2043,-2.4537,0;-3.0916,-.5589,0;2.8903,-.9063,0;0,2.0104,0;1.9633,5.0772,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;4.0559,3.5885,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;5.296,2.6687,0;6.0652,3.3078,0;6.0002,2.6037,0;2.9655,-5.6687,0;3.7322,-5.0267,0;3.6699,-5.731,0;-4.2783,-4.915,0;-3.338,-5.2552,0;-3.9782,-5.5553,0;8.2445,.404,0;8.0718,1.389,0;8.6506,.9829,0;1.806,-2.7267,0;1.0394,-3.3687,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;4.3046,-.2867,0;4.1319,.6982,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;2.3235,-4.902,0;3.0901,-4.26,0;-3.9381,-3.9746,0;-2.9977,-4.3148,0;7.0868,1.2163,0;7.2595,.2313,0;2.4481,-3.4933,0;1.6814,-4.1354,0;-3.5979,-3.0343,0;-2.6575,-3.3745,0;5.2896,-.114,0;5.1169,.8709,0;6.1018,1.0436,0;6.2745,.0587,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI183953_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183953_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183953_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183953_s0.sdf

Formula	C₃₀H₅₀O₁₅
MW	650.72
InChIKey	UPRCEYHEHWELCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	27
Unbranched_Chain	5
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	2
XLogP3	0
XLogP	3.19
logP	0.7886
PSA	213.81
MR	155.176
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-701.65357
PM7_Total_Energy_ev	-8791.32077
PM7_Electronic_Energy_ev	-101133.84347
PM7_Dipole_Debye	5.40802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.218
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	606.84
PM7_COSMO_Volue_cubic_ang	799.97
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	10.218
PM7_Energy_Gap_ev	10.718
PM7_Global_Hardness_ev	5.359
PM7_Global_Softness_ev	0.1866019779809666
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.33975
PM7_Electrophilicity_ev	2.202825247247621
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R})-4-acetoxy-3-hydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)-4,5-di(pentanoyloxy)tetrahydropyran-3-yl] hexanoate
SMILES	C(=O)(C)OC1C(C(OC1CO)(CO)OC2C(C(C(C(O2)CO)OC(=O)CCCC)OC(=O)CCCC)OC(=O)CCCCC)O
Canonical_SMILES	CCCCCC(=O)O[C@@H]1[C@@H](O[C@@]2(CO)O[C@@H]([C@H]([C@@H]2O)OC(=O)C)CO)O[C@H]([C@@H]([C@@H]1OC(=O)CCCC)OC(=O)CCCC)CO
InChI	1/C30H50O15/c1-5-8-11-14-23(37)43-27-26(42-22(36)13-10-7-3)24(41-21(35)12-9-6-2)19(15-31)40-29(27)45-30(17-33)28(38)25(39-18(4)34)20(16-32)44-30/h19-20,24-29,31-33,38H,5-17H2,1-4H3
InChI_3D	1S/C30H50O15/c1-5-8-11-14-23(37)43-27-26(42-22(36)13-10-7-3)24(41-21(35)12-9-6-2)19(15-31)40-29(27)45-30(17-33)28(38)25(39-18(4)34)20(16-32)44-30/h19-20,24-29,31-33,38H,5-17H2,1-4H3/t19-,20+,24-,25+,26-,27-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:17,16,15,14,26,25,24,30,28,27,29,19,18,20,21,22,23,1,10,11,3,2,4,6,7,5,8,9,12,13,38,39,40,31,33,32,34,37,41,35,43,42,44,36,45/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s6;s7;s8;s9;s1;;;;s2;s3;s4;s10;s11;s13;s15;s16;s17;s18s24;s19s25;s20;s26s29;d1;d2;d3;d4;s10s12;s11s13;s9;s21;s22;s23;s1s7;s2s5;s3s6;s4s8;s12s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s37;s38;s39;s40;/rC:5.0415,3.7574,0;.7807,-2.281,0;-2.4473,-1.3237,0;3.2333,.0331,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;5.6806,2.9883,0;3.3488,-5.3477,0;-3.8081,-5.0851,0;8.1581,.8965,0;1.4227,-3.0477,0;-2.7875,-2.264,0;4.2182,.2057,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;2.7068,-4.581,0;-3.4679,-4.1447,0;7.1732,.7238,0;2.0647,-3.8144,0;-3.1277,-3.2044,0;5.2032,.3784,0;6.1882,.5511,0;5.388,4.6954,0;-.2043,-2.4537,0;-3.0916,-.5589,0;2.8903,-.9063,0;0,2.0104,0;1.9633,5.0772,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;4.0559,3.5885,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;5.296,2.6687,0;6.0652,3.3078,0;6.0002,2.6037,0;2.9655,-5.6687,0;3.7322,-5.0267,0;3.6699,-5.731,0;-4.2783,-4.915,0;-3.338,-5.2552,0;-3.9782,-5.5553,0;8.2445,.404,0;8.0718,1.389,0;8.6506,.9829,0;1.806,-2.7267,0;1.0394,-3.3687,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;4.3046,-.2867,0;4.1319,.6982,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;2.3235,-4.902,0;3.0901,-4.26,0;-3.9381,-3.9746,0;-2.9977,-4.3148,0;7.0868,1.2163,0;7.2595,.2313,0;2.4481,-3.4933,0;1.6814,-4.1354,0;-3.5979,-3.0343,0;-2.6575,-3.3745,0;5.2896,-.114,0;5.1169,.8709,0;6.1018,1.0436,0;6.2745,.0587,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI183953_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183953_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183953_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183953_s0.sdf