CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178106 (94267)

Formula C₂₅H₃₄O₁₁S

MW 542.6

InChIKey TWXJVJRXDDFULE-PDNVFEGFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.35

logP 2.7036

PSA 185.27

MR 128.811

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.94907

PM7_Total_Energy_ev -6957.90415

PM7_Electronic_Energy_ev -65583.25461

PM7_Dipole_Debye 43.56765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.736

PM7_LUMO_Energy_ev 3.24

PM7_COSMO_Area_square_ang 482.37

PM7_COSMO_Volue_cubic_ang 600.33

PM7_Electron_Affinity_ev -3.24

PM7_Ionization_Energy_ev 2.736

PM7_Energy_Gap_ev 5.976

PM7_Global_Hardness_ev 2.988

PM7_Global_Softness_ev 0.33467202141900937

PM7_Chemical_Potential_ev 0.252

PM7_Electronigativity_ev -0.252

PM7_Back_Donation_Energy_ev -0.747

PM7_Electrophilicity_ev 0.010626506024096385

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

SMILES C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)C)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CCC3=O)C)C2)C)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O

InChI 1/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/fC25H34O11S/q-2

InChI_3D 1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1

AuxInfo 1/1/N:24,25,1,5,8,7,10,9,11,12,6,2,17,14,15,16,3,18,20,19,13,4,21,22,23,28,33,34,26,29,27,30,31,35,32,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s7;;;s10;s9;s4;s5;s8s14;s9s14;s6s10;s13;s18;s19;s20;s2s11s16;s3s12s15;s22;s23;s4;;d3;d4;;;s13s21;s18;s20;s17s21;s19;s27d30d31s36;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s33;s34;/rC:4.1596,2.8652,0;3.296,3.3692,0;6.7954,6.3765,0;-1.2132,2.441,0;5.0337,3.3612,0;2.4239,2.8766,0;7.6664,5.8597,0;7.6592,4.8496,0;4.1704,5.8837,0;1.5648,4.385,0;2.4357,4.8877,0;5.051,6.3826,0;-.8675,1.5027,0;5.0407,4.366,0;5.9154,4.8622,0;4.169,4.8763,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;2.4305,3.8818,0;6.787,5.3692,0;-2.1987,2.6108,0;2.4077,-2.875,0;6.8011,7.3765,0;-.5734,3.2096,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;4.1566,2.3652,0;5.5267,3.4445,0;5.2013,2.8902,0;2.7425,2.4912,0;2.1005,2.4952,0;7.8423,6.3277,0;8.1581,5.7685,0;8.1592,4.846,0;7.6556,4.3496,0;3.6777,5.7986,0;4.0022,6.3545,0;1.0721,4.3001,0;1.3948,4.8551,0;2.1158,5.272,0;2.7601,5.2682,0;4.7324,6.768,0;5.3749,6.7634,0;-1.3597,1.4149,0;5.0441,4.866,0;6.0413,4.3783,0;4.1675,4.3763,0;1.067,3.4686,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.1841,4.3169,0;2.677,3.4468,0;1.9955,3.6354,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI178106

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178106.sdf

Formula	C₂₅H₃₄O₁₁S
MW	542.6
InChIKey	TWXJVJRXDDFULE-PDNVFEGFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.35
logP	2.7036
PSA	185.27
MR	128.811
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.94907
PM7_Total_Energy_ev	-6957.90415
PM7_Electronic_Energy_ev	-65583.25461
PM7_Dipole_Debye	43.56765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.736
PM7_LUMO_Energy_ev	3.24
PM7_COSMO_Area_square_ang	482.37
PM7_COSMO_Volue_cubic_ang	600.33
PM7_Electron_Affinity_ev	-3.24
PM7_Ionization_Energy_ev	2.736
PM7_Energy_Gap_ev	5.976
PM7_Global_Hardness_ev	2.988
PM7_Global_Softness_ev	0.33467202141900937
PM7_Chemical_Potential_ev	0.252
PM7_Electronigativity_ev	-0.252
PM7_Back_Donation_Energy_ev	-0.747
PM7_Electrophilicity_ev	0.010626506024096385
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)C)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CCC3=O)C)C2)C)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O
InChI	1/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/fC25H34O11S/q-2
InChI_3D	1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1
AuxInfo	1/1/N:24,25,1,5,8,7,10,9,11,12,6,2,17,14,15,16,3,18,20,19,13,4,21,22,23,28,33,34,26,29,27,30,31,35,32,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s7;;;s10;s9;s4;s5;s8s14;s9s14;s6s10;s13;s18;s19;s20;s2s11s16;s3s12s15;s22;s23;s4;;d3;d4;;;s13s21;s18;s20;s17s21;s19;s27d30d31s36;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s33;s34;/rC:4.1596,2.8652,0;3.296,3.3692,0;6.7954,6.3765,0;-1.2132,2.441,0;5.0337,3.3612,0;2.4239,2.8766,0;7.6664,5.8597,0;7.6592,4.8496,0;4.1704,5.8837,0;1.5648,4.385,0;2.4357,4.8877,0;5.051,6.3826,0;-.8675,1.5027,0;5.0407,4.366,0;5.9154,4.8622,0;4.169,4.8763,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;2.4305,3.8818,0;6.787,5.3692,0;-2.1987,2.6108,0;2.4077,-2.875,0;6.8011,7.3765,0;-.5734,3.2096,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;4.1566,2.3652,0;5.5267,3.4445,0;5.2013,2.8902,0;2.7425,2.4912,0;2.1005,2.4952,0;7.8423,6.3277,0;8.1581,5.7685,0;8.1592,4.846,0;7.6556,4.3496,0;3.6777,5.7986,0;4.0022,6.3545,0;1.0721,4.3001,0;1.3948,4.8551,0;2.1158,5.272,0;2.7601,5.2682,0;4.7324,6.768,0;5.3749,6.7634,0;-1.3597,1.4149,0;5.0441,4.866,0;6.0413,4.3783,0;4.1675,4.3763,0;1.067,3.4686,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.1841,4.3169,0;2.677,3.4468,0;1.9955,3.6354,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI178106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178106.sdf