CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178096 (94258)

Formula C₂₄H₃₀O₁₁S

MW 526.55

InChIKey IJATWYJZSVYJPL-GWJBGFFPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.26

logP 2.4336

PSA 188.43

MR 124.479

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -507.27668

PM7_Total_Energy_ev -6780.97143

PM7_Electronic_Energy_ev -61972.30292

PM7_Dipole_Debye 42.59177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.196

PM7_LUMO_Energy_ev 2.719

PM7_COSMO_Area_square_ang 462.42

PM7_COSMO_Volue_cubic_ang 576.22

PM7_Electron_Affinity_ev -2.719

PM7_Ionization_Energy_ev 3.196

PM7_Energy_Gap_ev 5.915

PM7_Global_Hardness_ev 2.9575

PM7_Global_Softness_ev 0.33812341504649196

PM7_Chemical_Potential_ev -0.2385

PM7_Electronigativity_ev 0.2385

PM7_Back_Donation_Energy_ev -0.739375

PM7_Electrophilicity_ev 0.00961661031276416

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-sulfonatooxy-tetrahydropyran-2-carboxylate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)O

Canonical_SMILES Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C

InChI 1/C24H32O11S/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/fC24H30O11S/q-2

InChI_3D 1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1

AuxInfo 1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,19,21,20,15,7,22,23,31,32,33,25,27,26,28,29,34,30,35,36/E:(28,29)(30,31,32)/F:m/E:m/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;s7;;d7;;;s15s22;s6;s19;s21;s18s22;s20;s26d28d29s35;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s31;s32;s33;/rC:.9807,8.6132,0;.9925,9.6187,0;2.7283,9.6086,0;1.8516,8.1104,0;2.7261,8.607,0;1.8663,10.1164,0;-1.2132,2.441,0;3.5885,8.1009,0;3.5841,7.0959,0;.9622,6.613,0;3.5725,4.0779,0;2.6955,3.5769,0;.9585,5.601,0;1.8397,7.1077,0;-.8675,1.5027,0;2.7116,6.5977,0;2.7075,5.592,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8305,5.091,0;2.6923,4.5838,0;-2.1987,2.6108,0;2.4077,-2.875,0;-.5734,3.2096,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;1.8736,11.1164,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;.5463,8.3657,0;.5617,9.8725,0;3.1627,9.8562,0;4.0804,8.0115,0;3.7624,8.5697,0;3.753,6.6253,0;4.0769,7.1806,0;.7949,7.0843,0;.4693,6.5291,0;3.8206,3.6438,0;4.0067,4.326,0;2.3735,3.1943,0;3.0157,3.1929,0;.4665,5.6899,0;.7852,5.132,0;2.2749,7.3539,0;-1.3597,1.4149,0;2.2773,6.3498,0;3.191,5.7194,0;1.3265,4.1739,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.9459,5.0147,0;2.4387,4.1529,0;3.1232,4.3302,0;2.3084,11.3632,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI178096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178096.sdf

Formula	C₂₄H₃₀O₁₁S
MW	526.55
InChIKey	IJATWYJZSVYJPL-GWJBGFFPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.26
logP	2.4336
PSA	188.43
MR	124.479
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-507.27668
PM7_Total_Energy_ev	-6780.97143
PM7_Electronic_Energy_ev	-61972.30292
PM7_Dipole_Debye	42.59177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.196
PM7_LUMO_Energy_ev	2.719
PM7_COSMO_Area_square_ang	462.42
PM7_COSMO_Volue_cubic_ang	576.22
PM7_Electron_Affinity_ev	-2.719
PM7_Ionization_Energy_ev	3.196
PM7_Energy_Gap_ev	5.915
PM7_Global_Hardness_ev	2.9575
PM7_Global_Softness_ev	0.33812341504649196
PM7_Chemical_Potential_ev	-0.2385
PM7_Electronigativity_ev	0.2385
PM7_Back_Donation_Energy_ev	-0.739375
PM7_Electrophilicity_ev	0.00961661031276416
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C
InChI	1/C24H32O11S/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/fC24H30O11S/q-2
InChI_3D	1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
AuxInfo	1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,19,21,20,15,7,22,23,31,32,33,25,27,26,28,29,34,30,35,36/E:(28,29)(30,31,32)/F:m/E:m/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;s7;;d7;;;s15s22;s6;s19;s21;s18s22;s20;s26d28d29s35;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s31;s32;s33;/rC:.9807,8.6132,0;.9925,9.6187,0;2.7283,9.6086,0;1.8516,8.1104,0;2.7261,8.607,0;1.8663,10.1164,0;-1.2132,2.441,0;3.5885,8.1009,0;3.5841,7.0959,0;.9622,6.613,0;3.5725,4.0779,0;2.6955,3.5769,0;.9585,5.601,0;1.8397,7.1077,0;-.8675,1.5027,0;2.7116,6.5977,0;2.7075,5.592,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8305,5.091,0;2.6923,4.5838,0;-2.1987,2.6108,0;2.4077,-2.875,0;-.5734,3.2096,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;1.8736,11.1164,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;.5463,8.3657,0;.5617,9.8725,0;3.1627,9.8562,0;4.0804,8.0115,0;3.7624,8.5697,0;3.753,6.6253,0;4.0769,7.1806,0;.7949,7.0843,0;.4693,6.5291,0;3.8206,3.6438,0;4.0067,4.326,0;2.3735,3.1943,0;3.0157,3.1929,0;.4665,5.6899,0;.7852,5.132,0;2.2749,7.3539,0;-1.3597,1.4149,0;2.2773,6.3498,0;3.191,5.7194,0;1.3265,4.1739,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.9459,5.0147,0;2.4387,4.1529,0;3.1232,4.3302,0;2.3084,11.3632,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI178096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178096.sdf