CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178099 (94261)

Formula C₂₄H₃₀O₁₂S

MW 542.55

InChIKey WZEUDTCDCKLJGM-VBKKTKGUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.87

logP 1.4044

PSA 208.66

MR 125.641

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -556.53914

PM7_Total_Energy_ev -7076.54592

PM7_Electronic_Energy_ev -65916.01144

PM7_Dipole_Debye 39.18739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.167

PM7_LUMO_Energy_ev 2.774

PM7_COSMO_Area_square_ang 460.1

PM7_COSMO_Volue_cubic_ang 577.02

PM7_Electron_Affinity_ev -2.774

PM7_Ionization_Energy_ev 3.167

PM7_Energy_Gap_ev 5.941

PM7_Global_Hardness_ev 2.9705

PM7_Global_Softness_ev 0.33664366268305

PM7_Chemical_Potential_ev -0.1965

PM7_Electronigativity_ev 0.1965

PM7_Back_Donation_Energy_ev -0.742625

PM7_Electrophilicity_ev 0.006499284632216798

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)O)C)O

Canonical_SMILES O[C@@H]1C[C@@H]2[C@]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)35-23-18(28)19(36-37(31,32)33)17(27)20(34-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/fC24H30O12S/q-2

InChI_3D 1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)35-23-18(28)19(36-37(31,32)33)17(27)20(34-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24+/m1/s1

AuxInfo 1/1/N:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,18,20,19,14,21,7,22,23,31,32,33,34,25,27,26,28,29,30,35,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;s4s10;s7;s9s13;s12s15;s12;s14;s18;s19;s17;s20;s11s16s21;s23;s7;;d7;;;s14s22;s6;s17;s18;s20;s21s22;s19;s26d28d29s36;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s31;s32;s33;s34;/rC:5.0272,.3473,0;5.898,-.1558,0;6.7751,1.3421,0;5.0393,1.3528,0;5.9126,1.8514,0;6.7719,.3417,0;-1.2132,2.441,0;5.9176,2.8513,0;5.0511,3.3604,0;3.2977,1.3521,0;2.4255,1.8654,0;2.4498,4.8907,0;4.1709,1.8543,0;-.8675,1.5027,0;4.1773,2.8643,0;3.3104,3.374,0;1.5713,4.3922,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.4319,2.8756,0;2.4356,3.8756,0;-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;7.6356,-.1624,0;-.1553,4.1066,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;4.5927,.0999,0;5.8964,-.6558,0;7.2098,1.5893,0;6.0917,3.32,0;6.4094,2.7616,0;4.7325,3.7458,0;5.3753,3.741,0;3.6176,.9678,0;2.9739,.971,0;2.2508,1.3969,0;1.9337,1.9557,0;2.203,5.3256,0;2.8846,5.1375,0;4.6047,2.1029,0;-1.3597,1.4149,0;3.7425,2.6174,0;3.6666,3.7249,0;1.4045,4.8635,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0672,3.4702,0;1.3597,1.4149,0;1.9356,3.8774,0;2.9356,3.8737,0;2.4374,4.3756,0;8.0698,.0856,0;-.4726,4.493,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI178099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178099.sdf

Formula	C₂₄H₃₀O₁₂S
MW	542.55
InChIKey	WZEUDTCDCKLJGM-VBKKTKGUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.87
logP	1.4044
PSA	208.66
MR	125.641
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-556.53914
PM7_Total_Energy_ev	-7076.54592
PM7_Electronic_Energy_ev	-65916.01144
PM7_Dipole_Debye	39.18739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.167
PM7_LUMO_Energy_ev	2.774
PM7_COSMO_Area_square_ang	460.1
PM7_COSMO_Volue_cubic_ang	577.02
PM7_Electron_Affinity_ev	-2.774
PM7_Ionization_Energy_ev	3.167
PM7_Energy_Gap_ev	5.941
PM7_Global_Hardness_ev	2.9705
PM7_Global_Softness_ev	0.33664366268305
PM7_Chemical_Potential_ev	-0.1965
PM7_Electronigativity_ev	0.1965
PM7_Back_Donation_Energy_ev	-0.742625
PM7_Electrophilicity_ev	0.006499284632216798
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,5-dihydroxy-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)O)C)O
Canonical_SMILES	O[C@@H]1C[C@@H]2[C@]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)35-23-18(28)19(36-37(31,32)33)17(27)20(34-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/fC24H30O12S/q-2
InChI_3D	1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)35-23-18(28)19(36-37(31,32)33)17(27)20(34-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24+/m1/s1
AuxInfo	1/1/N:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,18,20,19,14,21,7,22,23,31,32,33,34,25,27,26,28,29,30,35,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;s4s10;s7;s9s13;s12s15;s12;s14;s18;s19;s17;s20;s11s16s21;s23;s7;;d7;;;s14s22;s6;s17;s18;s20;s21s22;s19;s26d28d29s36;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s31;s32;s33;s34;/rC:5.0272,.3473,0;5.898,-.1558,0;6.7751,1.3421,0;5.0393,1.3528,0;5.9126,1.8514,0;6.7719,.3417,0;-1.2132,2.441,0;5.9176,2.8513,0;5.0511,3.3604,0;3.2977,1.3521,0;2.4255,1.8654,0;2.4498,4.8907,0;4.1709,1.8543,0;-.8675,1.5027,0;4.1773,2.8643,0;3.3104,3.374,0;1.5713,4.3922,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.4319,2.8756,0;2.4356,3.8756,0;-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;7.6356,-.1624,0;-.1553,4.1066,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;4.5927,.0999,0;5.8964,-.6558,0;7.2098,1.5893,0;6.0917,3.32,0;6.4094,2.7616,0;4.7325,3.7458,0;5.3753,3.741,0;3.6176,.9678,0;2.9739,.971,0;2.2508,1.3969,0;1.9337,1.9557,0;2.203,5.3256,0;2.8846,5.1375,0;4.6047,2.1029,0;-1.3597,1.4149,0;3.7425,2.6174,0;3.6666,3.7249,0;1.4045,4.8635,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0672,3.4702,0;1.3597,1.4149,0;1.9356,3.8774,0;2.9356,3.8737,0;2.4374,4.3756,0;8.0698,.0856,0;-.4726,4.493,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI178099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178099.sdf