CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183996 (98734)

Formula C₃₄H₆₀O₁₃

MW 676.84

InChIKey QGQSOVLOEOVNRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 107

Rotat_Bonds 33

Unbranched_Chain 13

Chiral_Centers 7

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.43

logP 4.0418

PSA 184.35

MR 174.233

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -652.75205

PM7_Total_Energy_ev -8827.91738

PM7_Electronic_Energy_ev -102168.28349

PM7_Dipole_Debye 2.52937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 675.09

PM7_COSMO_Volue_cubic_ang 920.96

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 11.118

PM7_Global_Hardness_ev 5.559

PM7_Global_Softness_ev 0.17988846914912754

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.38975

PM7_Electrophilicity_ev 1.9851775499190503

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetoxy-2-(acetoxymethyl)-5-hexanoyloxy-6-[(2~{S},3~{R})-2,3,4-trihydroxybutoxy]tetrahydropyran-4-yl] tetradecanoate

SMILES C(=O)(C)OC1C(C(C(OC1COC(=O)C)OCC(C(CO)O)O)OC(=O)CCCCC)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OC(=O)C)[C@@H](COC(=O)C)O[C@H]([C@H]1OC(=O)CCCCC)OC[C@@H]([C@@H](CO)O)O

InChI 1/C34H60O13/c1-5-7-9-10-11-12-13-14-15-16-18-20-29(40)46-32-31(44-25(4)37)28(23-42-24(3)36)45-34(43-22-27(39)26(38)21-35)33(32)47-30(41)19-17-8-6-2/h26-28,31-35,38-39H,5-23H2,1-4H3

InChI_3D 1S/C34H60O13/c1-5-7-9-10-11-12-13-14-15-16-18-20-29(40)46-32-31(44-25(4)37)28(23-42-24(3)36)45-34(43-22-27(39)26(38)21-35)33(32)47-30(41)19-17-8-6-2/h26-28,31-35,38-39H,5-23H2,1-4H3/t26-,27+,28-,31-,32+,33+,34-/m1/s1

AuxInfo 1/0/N:13,12,11,10,18,17,22,21,24,26,28,30,29,27,25,23,20,19,15,14,31,32,16,2,1,33,34,8,3,4,6,5,7,9,40,36,35,41,42,37,38,46,47,43,39,44,45/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1;s2;;;s3;s4;s8;s12;s13;s14;s15;s17s20;s18;s19;s22;s23;s24;s25;s26;s27;s28s29;;;s31;s32s33;d1;d2;d3;d4;s8s9;s31;s33;s34;s1s6;s3s5;s4s7;s2s16;s9s32;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;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;s34;s40;s41;s42;/rC:-2.4473,-1.3237,0;-2.8037,4.2529,0;.7807,-2.281,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0916,-.5589,0;-3.1494,5.1912,0;8.1581,.8965,0;9.1273,-12.2477,0;1.4227,-3.0477,0;4.2182,.2057,0;-1.4725,3.1448,0;7.1732,.7238,0;8.4852,-11.481,0;2.0647,-3.8144,0;5.2032,.3784,0;6.1882,.5511,0;7.8432,-10.7144,0;2.7068,-4.581,0;7.2011,-9.9477,0;3.3488,-5.3477,0;6.5591,-9.181,0;3.9909,-6.1144,0;5.917,-8.4144,0;4.6329,-6.881,0;5.275,-7.6477,0;2.5961,6.1944,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;-2.7875,-2.264,0;-3.4435,3.4843,0;-.2043,-2.4537,0;2.8903,-.9063,0;0,2.0104,0;2.9418,7.1327,0;3.1887,4.9103,0;.9663,4.6634,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;8.2445,.404,0;8.0718,1.389,0;8.6506,.9829,0;8.7439,-12.5687,0;9.5106,-11.9267,0;9.4483,-12.631,0;1.0394,-3.3687,0;1.806,-2.7267,0;4.3046,-.2867,0;4.1319,.6982,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.0868,1.2163,0;7.2595,.2313,0;8.8685,-11.16,0;8.1019,-11.802,0;1.6814,-4.1354,0;2.4481,-3.4933,0;5.2896,-.114,0;5.1169,.8709,0;6.1018,1.0436,0;6.2745,.0587,0;8.2265,-10.3933,0;7.4598,-11.0354,0;2.3235,-4.902,0;3.0901,-4.26,0;7.5844,-9.6267,0;6.8178,-10.2687,0;2.9655,-5.6687,0;3.7322,-5.0267,0;6.9424,-8.86,0;6.1757,-9.502,0;3.6075,-6.4354,0;4.3742,-5.7933,0;6.3004,-8.0933,0;5.5337,-8.7354,0;4.2496,-7.202,0;5.0163,-6.56,0;5.6583,-7.3267,0;4.8916,-7.9687,0;2.1269,6.3673,0;3.0652,6.0215,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;2.6219,7.517,0;3.573,5.2302,0;.582,4.3435,0;

Duplicates ChEBI183996

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183996.sdf

Formula	C₃₄H₆₀O₁₃
MW	676.84
InChIKey	QGQSOVLOEOVNRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	107
Rotat_Bonds	33
Unbranched_Chain	13
Chiral_Centers	7
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.43
logP	4.0418
PSA	184.35
MR	174.233
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-652.75205
PM7_Total_Energy_ev	-8827.91738
PM7_Electronic_Energy_ev	-102168.28349
PM7_Dipole_Debye	2.52937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	675.09
PM7_COSMO_Volue_cubic_ang	920.96
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	11.118
PM7_Global_Hardness_ev	5.559
PM7_Global_Softness_ev	0.17988846914912754
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.38975
PM7_Electrophilicity_ev	1.9851775499190503
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetoxy-2-(acetoxymethyl)-5-hexanoyloxy-6-[(2~{S},3~{R})-2,3,4-trihydroxybutoxy]tetrahydropyran-4-yl] tetradecanoate
SMILES	C(=O)(C)OC1C(C(C(OC1COC(=O)C)OCC(C(CO)O)O)OC(=O)CCCCC)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OC(=O)C)[C@@H](COC(=O)C)O[C@H]([C@H]1OC(=O)CCCCC)OC[C@@H]([C@@H](CO)O)O
InChI	1/C34H60O13/c1-5-7-9-10-11-12-13-14-15-16-18-20-29(40)46-32-31(44-25(4)37)28(23-42-24(3)36)45-34(43-22-27(39)26(38)21-35)33(32)47-30(41)19-17-8-6-2/h26-28,31-35,38-39H,5-23H2,1-4H3
InChI_3D	1S/C34H60O13/c1-5-7-9-10-11-12-13-14-15-16-18-20-29(40)46-32-31(44-25(4)37)28(23-42-24(3)36)45-34(43-22-27(39)26(38)21-35)33(32)47-30(41)19-17-8-6-2/h26-28,31-35,38-39H,5-23H2,1-4H3/t26-,27+,28-,31-,32+,33+,34-/m1/s1
AuxInfo	1/0/N:13,12,11,10,18,17,22,21,24,26,28,30,29,27,25,23,20,19,15,14,31,32,16,2,1,33,34,8,3,4,6,5,7,9,40,36,35,41,42,37,38,46,47,43,39,44,45/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1;s2;;;s3;s4;s8;s12;s13;s14;s15;s17s20;s18;s19;s22;s23;s24;s25;s26;s27;s28s29;;;s31;s32s33;d1;d2;d3;d4;s8s9;s31;s33;s34;s1s6;s3s5;s4s7;s2s16;s9s32;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;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;s34;s40;s41;s42;/rC:-2.4473,-1.3237,0;-2.8037,4.2529,0;.7807,-2.281,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0916,-.5589,0;-3.1494,5.1912,0;8.1581,.8965,0;9.1273,-12.2477,0;1.4227,-3.0477,0;4.2182,.2057,0;-1.4725,3.1448,0;7.1732,.7238,0;8.4852,-11.481,0;2.0647,-3.8144,0;5.2032,.3784,0;6.1882,.5511,0;7.8432,-10.7144,0;2.7068,-4.581,0;7.2011,-9.9477,0;3.3488,-5.3477,0;6.5591,-9.181,0;3.9909,-6.1144,0;5.917,-8.4144,0;4.6329,-6.881,0;5.275,-7.6477,0;2.5961,6.1944,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;-2.7875,-2.264,0;-3.4435,3.4843,0;-.2043,-2.4537,0;2.8903,-.9063,0;0,2.0104,0;2.9418,7.1327,0;3.1887,4.9103,0;.9663,4.6634,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;8.2445,.404,0;8.0718,1.389,0;8.6506,.9829,0;8.7439,-12.5687,0;9.5106,-11.9267,0;9.4483,-12.631,0;1.0394,-3.3687,0;1.806,-2.7267,0;4.3046,-.2867,0;4.1319,.6982,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.0868,1.2163,0;7.2595,.2313,0;8.8685,-11.16,0;8.1019,-11.802,0;1.6814,-4.1354,0;2.4481,-3.4933,0;5.2896,-.114,0;5.1169,.8709,0;6.1018,1.0436,0;6.2745,.0587,0;8.2265,-10.3933,0;7.4598,-11.0354,0;2.3235,-4.902,0;3.0901,-4.26,0;7.5844,-9.6267,0;6.8178,-10.2687,0;2.9655,-5.6687,0;3.7322,-5.0267,0;6.9424,-8.86,0;6.1757,-9.502,0;3.6075,-6.4354,0;4.3742,-5.7933,0;6.3004,-8.0933,0;5.5337,-8.7354,0;4.2496,-7.202,0;5.0163,-6.56,0;5.6583,-7.3267,0;4.8916,-7.9687,0;2.1269,6.3673,0;3.0652,6.0215,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;2.6219,7.517,0;3.573,5.2302,0;.582,4.3435,0;
Duplicates	ChEBI183996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183996.sdf