CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186487_s0 (101013)

Formula C₂₅H₄₆O₁₁S

MW 554.69

InChIKey GCRTWROLZSXGOJ-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 83

Rotat_Bonds 26

Unbranched_Chain 15

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.61

logP 2.9406

PSA 188.43

MR 138.339

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.13579

PM7_Total_Energy_ev -7118.37226

PM7_Electronic_Energy_ev -73323.64129

PM7_Dipole_Debye 2.02538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev 0.318

PM7_COSMO_Area_square_ang 523.53

PM7_COSMO_Volue_cubic_ang 708.62

PM7_Electron_Affinity_ev -0.318

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 2.1121977735303235

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R},6~{S})-6-[(2~{S})-3-[(~{Z})-hexadec-11-enoyl]oxy-2-hydroxy-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid

SMILES C(=CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O)CCCC

Canonical_SMILES CCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O)O

InChI 1/C25H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h5-6,19-20,22-26,28-30H,2-4,7-18H2,1H3,(H,31,32,33)/f/h31H

InChI_3D 1S/C25H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h5-6,19-20,22-26,28-30H,2-4,7-18H2,1H3,(H,31,32,33)/b6-5-/t19-,20-,22-,23-,24-,25+/m1/s1

AuxInfo 1/1/N:9,14,15,10,1,2,11,16,18,20,22,21,19,17,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,27,28,34,35,36,29,37/E:(31,32,33)/F:9,14,15,10,1,2,11,16,18,20,22,21,19,17,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,34,27,28,35,36,29,37/E:(32,33)/CRV:37.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s2;s3;s7;s9;s10s14;s11;s12;s16;s17;s18;s19;s20s21;;;s23s24;d3;;;s7s8;s4;s5;s6;s25;;s3s23;s8s24;s13d27d28s34;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;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;s30;s31;s32;s33;s34;/rC:6.3989,16.5161,0;5.4134,16.3464,0;1.9563,6.963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.958,13.4419,0;7.0387,15.7476,0;5.0677,15.408,0;2.302,7.9013,0;-1.4725,3.1448,0;8.3182,14.2104,0;7.6785,14.979,0;4.722,14.4697,0;2.6477,8.8396,0;4.3763,13.5313,0;2.9934,9.778,0;4.0306,12.593,0;3.3392,10.7163,0;3.6849,11.6547,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;-2.7566,3.7374,0;-.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.843,3.972,0;-2.1639,5.0215,0;2.5961,6.1944,0;1.2132,2.441,0;-1.8182,4.0831,0;6.5718,16.9853,0;5.0936,16.7307,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.5737,13.122,0;9.3423,13.7618,0;9.2779,13.0576,0;6.6544,15.4277,0;7.423,16.0675,0;5.5369,15.2352,0;4.5986,15.5809,0;1.8328,8.0742,0;2.7712,7.7285,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.7025,14.5303,0;7.9339,13.8906,0;7.2942,14.6591,0;8.0627,15.2989,0;5.1912,14.2968,0;4.2528,14.6425,0;2.1786,9.0125,0;3.1169,8.6668,0;4.8455,13.3585,0;3.9071,13.7042,0;2.5243,9.9508,0;3.4626,9.6051,0;4.4998,12.4202,0;3.5614,12.7659,0;2.87,10.8892,0;3.8083,10.5435,0;4.154,11.4818,0;3.2157,11.8275,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;3.2273,4.2919,0;-2.6567,5.1064,0;

Duplicates ChEBI186487_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186487_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186487_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186487_s0.sdf

Formula	C₂₅H₄₆O₁₁S
MW	554.69
InChIKey	GCRTWROLZSXGOJ-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	83
Rotat_Bonds	26
Unbranched_Chain	15
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.61
logP	2.9406
PSA	188.43
MR	138.339
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.13579
PM7_Total_Energy_ev	-7118.37226
PM7_Electronic_Energy_ev	-73323.64129
PM7_Dipole_Debye	2.02538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	0.318
PM7_COSMO_Area_square_ang	523.53
PM7_COSMO_Volue_cubic_ang	708.62
PM7_Electron_Affinity_ev	-0.318
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	2.1121977735303235
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-[(2~{S})-3-[(~{Z})-hexadec-11-enoyl]oxy-2-hydroxy-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid
SMILES	C(=CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O)O
InChI	1/C25H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h5-6,19-20,22-26,28-30H,2-4,7-18H2,1H3,(H,31,32,33)/f/h31H
InChI_3D	1S/C25H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h5-6,19-20,22-26,28-30H,2-4,7-18H2,1H3,(H,31,32,33)/b6-5-/t19-,20-,22-,23-,24-,25+/m1/s1
AuxInfo	1/1/N:9,14,15,10,1,2,11,16,18,20,22,21,19,17,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,27,28,34,35,36,29,37/E:(31,32,33)/F:9,14,15,10,1,2,11,16,18,20,22,21,19,17,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,34,27,28,35,36,29,37/E:(32,33)/CRV:37.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s2;s3;s7;s9;s10s14;s11;s12;s16;s17;s18;s19;s20s21;;;s23s24;d3;;;s7s8;s4;s5;s6;s25;;s3s23;s8s24;s13d27d28s34;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;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;s30;s31;s32;s33;s34;/rC:6.3989,16.5161,0;5.4134,16.3464,0;1.9563,6.963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.958,13.4419,0;7.0387,15.7476,0;5.0677,15.408,0;2.302,7.9013,0;-1.4725,3.1448,0;8.3182,14.2104,0;7.6785,14.979,0;4.722,14.4697,0;2.6477,8.8396,0;4.3763,13.5313,0;2.9934,9.778,0;4.0306,12.593,0;3.3392,10.7163,0;3.6849,11.6547,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;-2.7566,3.7374,0;-.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.843,3.972,0;-2.1639,5.0215,0;2.5961,6.1944,0;1.2132,2.441,0;-1.8182,4.0831,0;6.5718,16.9853,0;5.0936,16.7307,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.5737,13.122,0;9.3423,13.7618,0;9.2779,13.0576,0;6.6544,15.4277,0;7.423,16.0675,0;5.5369,15.2352,0;4.5986,15.5809,0;1.8328,8.0742,0;2.7712,7.7285,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.7025,14.5303,0;7.9339,13.8906,0;7.2942,14.6591,0;8.0627,15.2989,0;5.1912,14.2968,0;4.2528,14.6425,0;2.1786,9.0125,0;3.1169,8.6668,0;4.8455,13.3585,0;3.9071,13.7042,0;2.5243,9.9508,0;3.4626,9.6051,0;4.4998,12.4202,0;3.5614,12.7659,0;2.87,10.8892,0;3.8083,10.5435,0;4.154,11.4818,0;3.2157,11.8275,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;3.2273,4.2919,0;-2.6567,5.1064,0;
Duplicates	ChEBI186487_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186487_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186487_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186487_s0.sdf