CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182402 (97537)

Formula C₃₀H₅₆O₁₅S

MW 688.82

InChIKey FJSYDIDIVMGPGY-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 103

Rotat_Bonds 31

Unbranched_Chain 17

Chiral_Centers 10

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.24

logP 2.3231

PSA 247.35

MR 165.228

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -729.32673

PM7_Total_Energy_ev -9049.39949

PM7_Electronic_Energy_ev -100413.97374

PM7_Dipole_Debye 8.92291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 645.57

PM7_COSMO_Volue_cubic_ang 826.41

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 9.904

PM7_Global_Hardness_ev 4.952

PM7_Global_Softness_ev 0.20193861066235863

PM7_Chemical_Potential_ev -5.342

PM7_Electronigativity_ev 5.342

PM7_Back_Donation_Energy_ev -1.238

PM7_Electrophilicity_ev 2.8813574313408723

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O

InChI 1/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/f/h38H

InChI_3D 1S/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/t20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1

AuxInfo 1/1/N:12,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,13,14,15,8,9,1,4,5,2,3,6,7,10,11,40,41,31,38,39,36,37,32,33,42,34,35,43,45,44,46/E:(38,39,40)/F:12,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,13,14,15,8,9,1,4,5,2,3,6,7,10,11,40,41,31,38,39,36,37,42,32,33,34,35,43,45,44,46/E:(39,40)/CRV:46.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;s1;s8;s9;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;d1;;;s8s10;s9s11;s2;s3;s4;s5;s14;s15;;s1s6;s7;s10s11;d32d33s42s44;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;/rC:2.4945,-.0965,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;15.99,-1.7913,0;3.4795,.0762,0;-2.5903,1.1954,0;5.0167,3.6867,0;15.8173,-.8063,0;4.4645,.2489,0;15.6446,.1786,0;5.4494,.4216,0;15.4719,1.1636,0;6.4344,.5943,0;15.2992,2.1486,0;7.4194,.767,0;14.3142,1.9759,0;8.4044,.9397,0;13.3292,1.8032,0;9.3893,1.1124,0;12.3443,1.6305,0;10.3743,1.2851,0;11.3593,1.4578,0;2.1516,-1.0358,0;-.2383,3.0542,0;-.5837,5.0242,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;-3.5748,1.0198,0;6.0012,3.8622,0;-1.396,3.8665,0;1.8525,.6702,0;.574,4.2119,0;1.2132,2.441,0;-.411,4.0392,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.0404,1.9719,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;16.4825,-1.705,0;15.4975,-1.8777,0;16.0763,-2.2838,0;3.5658,-.4163,0;3.3931,.5687,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.9289,4.1789,0;5.1045,3.1944,0;15.3248,-.8927,0;16.3098,-.72,0;4.5508,-.2436,0;4.3781,.7414,0;15.1521,.0923,0;16.1371,.265,0;5.5358,-.0709,0;5.3631,.9141,0;14.9794,1.0773,0;15.9644,1.25,0;6.5208,.1018,0;6.3481,1.0868,0;15.7917,2.2349,0;15.2128,2.6411,0;7.5057,.2745,0;7.3331,1.2595,0;14.4006,1.4834,0;14.2279,2.4684,0;8.4907,.4472,0;8.318,1.4322,0;13.2429,2.2957,0;13.4156,1.3107,0;9.4757,.6199,0;9.303,1.6049,0;12.2579,2.123,0;12.4306,1.138,0;10.4607,.7926,0;10.288,1.7776,0;11.2729,1.9503,0;11.4456,.9653,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;-3.7449,.5497,0;6.1713,4.3324,0;-1.5675,3.3968,0;

Duplicates ChEBI182402

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182402.sdf

Formula	C₃₀H₅₆O₁₅S
MW	688.82
InChIKey	FJSYDIDIVMGPGY-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	103
Rotat_Bonds	31
Unbranched_Chain	17
Chiral_Centers	10
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.24
logP	2.3231
PSA	247.35
MR	165.228
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-729.32673
PM7_Total_Energy_ev	-9049.39949
PM7_Electronic_Energy_ev	-100413.97374
PM7_Dipole_Debye	8.92291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	645.57
PM7_COSMO_Volue_cubic_ang	826.41
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	9.904
PM7_Global_Hardness_ev	4.952
PM7_Global_Softness_ev	0.20193861066235863
PM7_Chemical_Potential_ev	-5.342
PM7_Electronigativity_ev	5.342
PM7_Back_Donation_Energy_ev	-1.238
PM7_Electrophilicity_ev	2.8813574313408723
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O
InChI	1/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/f/h38H
InChI_3D	1S/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/t20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
AuxInfo	1/1/N:12,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,13,14,15,8,9,1,4,5,2,3,6,7,10,11,40,41,31,38,39,36,37,32,33,42,34,35,43,45,44,46/E:(38,39,40)/F:12,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,13,14,15,8,9,1,4,5,2,3,6,7,10,11,40,41,31,38,39,36,37,42,32,33,34,35,43,45,44,46/E:(39,40)/CRV:46.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;s1;s8;s9;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;d1;;;s8s10;s9s11;s2;s3;s4;s5;s14;s15;;s1s6;s7;s10s11;d32d33s42s44;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;/rC:2.4945,-.0965,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;15.99,-1.7913,0;3.4795,.0762,0;-2.5903,1.1954,0;5.0167,3.6867,0;15.8173,-.8063,0;4.4645,.2489,0;15.6446,.1786,0;5.4494,.4216,0;15.4719,1.1636,0;6.4344,.5943,0;15.2992,2.1486,0;7.4194,.767,0;14.3142,1.9759,0;8.4044,.9397,0;13.3292,1.8032,0;9.3893,1.1124,0;12.3443,1.6305,0;10.3743,1.2851,0;11.3593,1.4578,0;2.1516,-1.0358,0;-.2383,3.0542,0;-.5837,5.0242,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;-3.5748,1.0198,0;6.0012,3.8622,0;-1.396,3.8665,0;1.8525,.6702,0;.574,4.2119,0;1.2132,2.441,0;-.411,4.0392,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.0404,1.9719,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;16.4825,-1.705,0;15.4975,-1.8777,0;16.0763,-2.2838,0;3.5658,-.4163,0;3.3931,.5687,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.9289,4.1789,0;5.1045,3.1944,0;15.3248,-.8927,0;16.3098,-.72,0;4.5508,-.2436,0;4.3781,.7414,0;15.1521,.0923,0;16.1371,.265,0;5.5358,-.0709,0;5.3631,.9141,0;14.9794,1.0773,0;15.9644,1.25,0;6.5208,.1018,0;6.3481,1.0868,0;15.7917,2.2349,0;15.2128,2.6411,0;7.5057,.2745,0;7.3331,1.2595,0;14.4006,1.4834,0;14.2279,2.4684,0;8.4907,.4472,0;8.318,1.4322,0;13.2429,2.2957,0;13.4156,1.3107,0;9.4757,.6199,0;9.303,1.6049,0;12.2579,2.123,0;12.4306,1.138,0;10.4607,.7926,0;10.288,1.7776,0;11.2729,1.9503,0;11.4456,.9653,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;-3.7449,.5497,0;6.1713,4.3324,0;-1.5675,3.3968,0;
Duplicates	ChEBI182402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182402.sdf