CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186208_s0 (100758)

Formula C₂₅H₄₆O₁₁S

MW 554.69

InChIKey WNGZXRFFGFFGPU-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 -527.67458

PM7_Total_Energy_ev -7118.31474

PM7_Electronic_Energy_ev -66383.29458

PM7_Dipole_Debye 4.31158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev 0.465

PM7_COSMO_Area_square_ang 572.29

PM7_COSMO_Volue_cubic_ang 684.33

PM7_Electron_Affinity_ev -0.465

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 10.063

PM7_Global_Hardness_ev 5.0315

PM7_Global_Softness_ev 0.19874788830368678

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.257875

PM7_Electrophilicity_ev 2.0722371310742322

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R})-2-[(~{Z})-hexadec-13-enoyl]oxy-3-hydroxy-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid

SMILES C(=CCCCCCCCCCCCC(=O)OC(CO)COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)CC

Canonical_SMILES CC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O)CO

InChI 1/C25H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)35-19(16-26)17-34-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h3-4,19-20,22-26,28-30H,2,5-18H2,1H3,(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)35-19(16-26)17-34-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h3-4,19-20,22-26,28-30H,2,5-18H2,1H3,(H,31,32,33)/b4-3-/t19-,20-,22-,23-,24-,25+/m1/s1

AuxInfo 1/1/N:9,10,1,2,11,14,16,18,20,22,21,19,17,15,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,27,28,34,36,35,29,37/E:(31,32,33)/F:9,10,1,2,11,14,16,18,20,22,21,19,17,15,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,34,27,28,36,35,29,37/E:(32,33)/CRV:37.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1s9;s2;s3;s7;s11;s12;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;d3;;;s7s8;s4;s5;s6;s23;;s3s25;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:15.0414,-.5223,0;14.8716,.4632,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;13.5043,-1.8018,0;14.2728,-1.162,0;13.9333,.8089,0;4.5499,4.2661,0;-1.4725,3.1448,0;12.9949,1.1546,0;5.4882,3.9203,0;12.0566,1.5004,0;6.4266,3.5746,0;11.1183,1.8461,0;7.3649,3.2289,0;10.1799,2.1918,0;8.3032,2.8832,0;9.2416,2.5375,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;3.4418,5.5973,0;-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;2.5961,6.1944,0;-2.1639,5.0215,0;2.843,3.972,0;1.2132,2.441,0;-1.8182,4.0831,0;15.5106,-.6951,0;15.2559,.7831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;13.1844,-1.4175,0;13.8242,-2.1861,0;13.12,-2.1217,0;14.5927,-1.5463,0;13.953,-.7778,0;13.7604,.3398,0;14.1061,1.2781,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;12.8221,.6855,0;13.1678,1.6238,0;5.6611,4.3895,0;5.3154,3.4512,0;11.8838,1.0312,0;12.2295,1.9695,0;6.5994,4.0438,0;6.2537,3.1055,0;10.9454,1.3769,0;11.2911,2.3152,0;7.5378,3.6981,0;7.1921,2.7598,0;10.0071,1.7226,0;10.3528,2.6609,0;8.4761,3.3524,0;8.1304,2.414,0;9.0687,2.0683,0;9.4144,3.0067,0;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;2.2762,6.5787,0;-2.6567,5.1064,0;

Duplicates ChEBI186208_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186208_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186208_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186208_s0.sdf

Formula	C₂₅H₄₆O₁₁S
MW	554.69
InChIKey	WNGZXRFFGFFGPU-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	-527.67458
PM7_Total_Energy_ev	-7118.31474
PM7_Electronic_Energy_ev	-66383.29458
PM7_Dipole_Debye	4.31158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	0.465
PM7_COSMO_Area_square_ang	572.29
PM7_COSMO_Volue_cubic_ang	684.33
PM7_Electron_Affinity_ev	-0.465
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	10.063
PM7_Global_Hardness_ev	5.0315
PM7_Global_Softness_ev	0.19874788830368678
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.257875
PM7_Electrophilicity_ev	2.0722371310742322
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R})-2-[(~{Z})-hexadec-13-enoyl]oxy-3-hydroxy-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid
SMILES	C(=CCCCCCCCCCCCC(=O)OC(CO)COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)CC
Canonical_SMILES	CC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O)CO
InChI	1/C25H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)35-19(16-26)17-34-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h3-4,19-20,22-26,28-30H,2,5-18H2,1H3,(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)35-19(16-26)17-34-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h3-4,19-20,22-26,28-30H,2,5-18H2,1H3,(H,31,32,33)/b4-3-/t19-,20-,22-,23-,24-,25+/m1/s1
AuxInfo	1/1/N:9,10,1,2,11,14,16,18,20,22,21,19,17,15,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,27,28,34,36,35,29,37/E:(31,32,33)/F:9,10,1,2,11,14,16,18,20,22,21,19,17,15,12,23,24,13,25,7,3,5,4,6,8,33,26,31,30,32,34,27,28,36,35,29,37/E:(32,33)/CRV:37.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1s9;s2;s3;s7;s11;s12;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;d3;;;s7s8;s4;s5;s6;s23;;s3s25;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:15.0414,-.5223,0;14.8716,.4632,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;13.5043,-1.8018,0;14.2728,-1.162,0;13.9333,.8089,0;4.5499,4.2661,0;-1.4725,3.1448,0;12.9949,1.1546,0;5.4882,3.9203,0;12.0566,1.5004,0;6.4266,3.5746,0;11.1183,1.8461,0;7.3649,3.2289,0;10.1799,2.1918,0;8.3032,2.8832,0;9.2416,2.5375,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;3.4418,5.5973,0;-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;2.5961,6.1944,0;-2.1639,5.0215,0;2.843,3.972,0;1.2132,2.441,0;-1.8182,4.0831,0;15.5106,-.6951,0;15.2559,.7831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;13.1844,-1.4175,0;13.8242,-2.1861,0;13.12,-2.1217,0;14.5927,-1.5463,0;13.953,-.7778,0;13.7604,.3398,0;14.1061,1.2781,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;12.8221,.6855,0;13.1678,1.6238,0;5.6611,4.3895,0;5.3154,3.4512,0;11.8838,1.0312,0;12.2295,1.9695,0;6.5994,4.0438,0;6.2537,3.1055,0;10.9454,1.3769,0;11.2911,2.3152,0;7.5378,3.6981,0;7.1921,2.7598,0;10.0071,1.7226,0;10.3528,2.6609,0;8.4761,3.3524,0;8.1304,2.414,0;9.0687,2.0683,0;9.4144,3.0067,0;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;2.2762,6.5787,0;-2.6567,5.1064,0;
Duplicates	ChEBI186208_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186208_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186208_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186208_s0.sdf