CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186076_m1_s0 (100639)

Formula C₃₃H₅₅O₁₃S

MW 691.85

InChIKey QYHOJVXSEUBPHK-MFEOEWNUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 103

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.39

logP 2.4137

PSA 221.05

MR 171.066

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -628.40936

PM7_Total_Energy_ev -8813.94198

PM7_Electronic_Energy_ev -101896.51571

PM7_Dipole_Debye 27.37066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.423

PM7_LUMO_Energy_ev 2.607

PM7_COSMO_Area_square_ang 620.58

PM7_COSMO_Volue_cubic_ang 818.58

PM7_Electron_Affinity_ev -2.607

PM7_Ionization_Energy_ev 6.423

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -1.908

PM7_Electronigativity_ev 1.908

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 0.4031521594684385

OPENEYE_Name [(3~{S},6~{R},8~{S},9~{R},10~{R},13~{S},14~{R},15~{R},16~{R},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R})-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-yl]oxy-6,8,16-trihydroxy-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] sulfate

SMILES C1=C2C(CC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC)C)CCC5(C3C(C(C5C(C)CCCC(C)CO)O)OS(=O)(=O)[O-])C)O)O

Canonical_SMILES OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@H]2[C@@]1(C)CC[C@H]1[C@@]2(O)C[C@H](C2=C[C@H](CC[C@]12C)O[C@@H]1OC[C@H]([C@@H]([C@@H]1OC)O)O)O)OS(=O)(=O)O)C)C

InChI 1/C33H56O13S/c1-17(15-34)7-6-8-18(2)24-26(38)27(46-47(40,41)42)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)39)45-30-28(43-5)25(37)22(36)16-44-30/h13,17-19,21-30,34-39H,6-12,14-16H2,1-5H3,(H,40,41,42)/p-1/fC33H55O13S/q-1

InChI_3D 1S/C33H56O13S/c1-17(15-34)7-6-8-18(2)24-26(38)27(46-47(40,41)42)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)39)45-30-28(43-5)25(37)22(36)16-44-30/h13,17-19,21-30,34-39H,6-12,14-16H2,1-5H3,(H,40,41,42)/t17-,18+,19-,21+,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-/m0/s1

AuxInfo 1/1/N:26,25,23,24,27,28,30,29,3,4,5,6,1,7,31,8,33,32,9,2,10,14,11,13,17,16,15,18,12,19,20,21,22,43,38,39,41,40,42,34,35,36,45,37,44,46,47/E:(40,41,42)/F:m/E:m/CRV:47.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;;s1s3;s2s7;s4;;;s8;s12;s13s15;s14;s17;s18;s2s5s11;s6s12s13;s7s11s12;s20;s21;;;;;s28;s28;;s13s25s29;s26s30s31;;;;s8s19;s10;s14;s16;s17;s22;s31;s9s19;s18s27;s15;s34d35d36s46;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s38;s39;s40;s41;s42;s43;/rC:1.5648,4.3798,0;2.4319,4.8812,0;2.4283,2.874,0;5.0422,4.3581,0;3.3036,3.3691,0;5.9191,4.8635,0;3.3072,6.3823,0;-.8675,1.5027,0;1.5589,3.3794,0;2.4361,5.8811,0;4.1736,4.8682,0;5.048,6.3801,0;6.7994,6.3695,0;-.8675,.4975,0;5.9224,7.8888,0;6.7963,7.3823,0;;.8675,.4975,0;.8675,1.5027,0;3.3007,4.3747,0;5.9218,5.8736,0;4.1765,5.8783,0;2.4343,3.8753,0;5.9273,6.8736,0;8.078,5.7652,0;9.4266,1.9994,0;2.8375,.8429,0;7.8108,3.5451,0;7.4737,4.4866,0;8.148,2.6037,0;7.5437,1.3251,0;7.1365,5.428,0;8.4851,1.6622,0;7.4267,10.4844,0;6.06,10.1207,0;7.7904,9.1178,0;0,2.0104,0;1.8415,7.527,0;-1.4629,-1.1481,0;8.5201,7.081,0;1.1236,-1.3417,0;3.3093,5.3803,0;6.6022,.9879,0;1.2132,2.441,0;1.8525,.6702,0;6.4238,8.754,0;6.9252,9.6192,0;1.1325,4.631,0;2.105,2.4926,0;2.7471,2.4888,0;4.7188,3.9767,0;5.3625,3.9741,0;3.4723,2.8984,0;3.7961,3.4554,0;6.0894,4.3934,0;6.4117,4.9493,0;3.6293,6.7648,0;2.9864,6.7659,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.067,3.4686,0;1.9434,5.7959,0;4.6079,5.116,0;5.0473,5.8801,0;7.2919,6.4558,0;-1.36,.5838,0;5.4898,8.1396,0;6.9673,7.8522,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.1846,4.3084,0;2.684,3.4421,0;2.0011,3.6255,0;6.4273,6.8709,0;5.4273,6.8764,0;5.9301,7.3736,0;8.2466,5.2944,0;7.9094,6.2359,0;8.5487,5.9337,0;9.258,2.4701,0;9.5952,1.5286,0;9.8973,2.1679,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;7.3401,3.3765,0;8.2816,3.7137,0;7.9444,4.6551,0;7.003,4.318,0;7.6773,2.4351,0;8.6187,2.7722,0;7.7123,.8543,0;7.3751,1.7958,0;6.6658,5.2594,0;8.6537,1.1915,0;1.3493,7.615,0;-1.9551,-1.2359,0;8.841,7.4645,0;.9521,-1.8113,0;3.3081,4.8803,0;6.5129,.496,0;

Duplicates ChEBI186076_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186076_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186076_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186076_m1_s0.sdf

Formula	C₃₃H₅₅O₁₃S
MW	691.85
InChIKey	QYHOJVXSEUBPHK-MFEOEWNUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	103
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.39
logP	2.4137
PSA	221.05
MR	171.066
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-628.40936
PM7_Total_Energy_ev	-8813.94198
PM7_Electronic_Energy_ev	-101896.51571
PM7_Dipole_Debye	27.37066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.423
PM7_LUMO_Energy_ev	2.607
PM7_COSMO_Area_square_ang	620.58
PM7_COSMO_Volue_cubic_ang	818.58
PM7_Electron_Affinity_ev	-2.607
PM7_Ionization_Energy_ev	6.423
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-1.908
PM7_Electronigativity_ev	1.908
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	0.4031521594684385
OPENEYE_Name	[(3~{S},6~{R},8~{S},9~{R},10~{R},13~{S},14~{R},15~{R},16~{R},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R})-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-yl]oxy-6,8,16-trihydroxy-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] sulfate
SMILES	C1=C2C(CC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC)C)CCC5(C3C(C(C5C(C)CCCC(C)CO)O)OS(=O)(=O)[O-])C)O)O
Canonical_SMILES	OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@H]2[C@@]1(C)CC[C@H]1[C@@]2(O)C[C@H](C2=C[C@H](CC[C@]12C)O[C@@H]1OC[C@H]([C@@H]([C@@H]1OC)O)O)O)OS(=O)(=O)O)C)C
InChI	1/C33H56O13S/c1-17(15-34)7-6-8-18(2)24-26(38)27(46-47(40,41)42)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)39)45-30-28(43-5)25(37)22(36)16-44-30/h13,17-19,21-30,34-39H,6-12,14-16H2,1-5H3,(H,40,41,42)/p-1/fC33H55O13S/q-1
InChI_3D	1S/C33H56O13S/c1-17(15-34)7-6-8-18(2)24-26(38)27(46-47(40,41)42)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)39)45-30-28(43-5)25(37)22(36)16-44-30/h13,17-19,21-30,34-39H,6-12,14-16H2,1-5H3,(H,40,41,42)/t17-,18+,19-,21+,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-/m0/s1
AuxInfo	1/1/N:26,25,23,24,27,28,30,29,3,4,5,6,1,7,31,8,33,32,9,2,10,14,11,13,17,16,15,18,12,19,20,21,22,43,38,39,41,40,42,34,35,36,45,37,44,46,47/E:(40,41,42)/F:m/E:m/CRV:47.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;;s1s3;s2s7;s4;;;s8;s12;s13s15;s14;s17;s18;s2s5s11;s6s12s13;s7s11s12;s20;s21;;;;;s28;s28;;s13s25s29;s26s30s31;;;;s8s19;s10;s14;s16;s17;s22;s31;s9s19;s18s27;s15;s34d35d36s46;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s38;s39;s40;s41;s42;s43;/rC:1.5648,4.3798,0;2.4319,4.8812,0;2.4283,2.874,0;5.0422,4.3581,0;3.3036,3.3691,0;5.9191,4.8635,0;3.3072,6.3823,0;-.8675,1.5027,0;1.5589,3.3794,0;2.4361,5.8811,0;4.1736,4.8682,0;5.048,6.3801,0;6.7994,6.3695,0;-.8675,.4975,0;5.9224,7.8888,0;6.7963,7.3823,0;;.8675,.4975,0;.8675,1.5027,0;3.3007,4.3747,0;5.9218,5.8736,0;4.1765,5.8783,0;2.4343,3.8753,0;5.9273,6.8736,0;8.078,5.7652,0;9.4266,1.9994,0;2.8375,.8429,0;7.8108,3.5451,0;7.4737,4.4866,0;8.148,2.6037,0;7.5437,1.3251,0;7.1365,5.428,0;8.4851,1.6622,0;7.4267,10.4844,0;6.06,10.1207,0;7.7904,9.1178,0;0,2.0104,0;1.8415,7.527,0;-1.4629,-1.1481,0;8.5201,7.081,0;1.1236,-1.3417,0;3.3093,5.3803,0;6.6022,.9879,0;1.2132,2.441,0;1.8525,.6702,0;6.4238,8.754,0;6.9252,9.6192,0;1.1325,4.631,0;2.105,2.4926,0;2.7471,2.4888,0;4.7188,3.9767,0;5.3625,3.9741,0;3.4723,2.8984,0;3.7961,3.4554,0;6.0894,4.3934,0;6.4117,4.9493,0;3.6293,6.7648,0;2.9864,6.7659,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.067,3.4686,0;1.9434,5.7959,0;4.6079,5.116,0;5.0473,5.8801,0;7.2919,6.4558,0;-1.36,.5838,0;5.4898,8.1396,0;6.9673,7.8522,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.1846,4.3084,0;2.684,3.4421,0;2.0011,3.6255,0;6.4273,6.8709,0;5.4273,6.8764,0;5.9301,7.3736,0;8.2466,5.2944,0;7.9094,6.2359,0;8.5487,5.9337,0;9.258,2.4701,0;9.5952,1.5286,0;9.8973,2.1679,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;7.3401,3.3765,0;8.2816,3.7137,0;7.9444,4.6551,0;7.003,4.318,0;7.6773,2.4351,0;8.6187,2.7722,0;7.7123,.8543,0;7.3751,1.7958,0;6.6658,5.2594,0;8.6537,1.1915,0;1.3493,7.615,0;-1.9551,-1.2359,0;8.841,7.4645,0;.9521,-1.8113,0;3.3081,4.8803,0;6.5129,.496,0;
Duplicates	ChEBI186076_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186076_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186076_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186076_m1_s0.sdf