CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178198 (94338)

Formula C₂₅H₃₆O₁₁S

MW 544.61

InChIKey DQNZSFSAXYWEPI-CHYSOKRRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 12

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 0.95

logP 2.7835

PSA 185.27

MR 129.285

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -542.21238

PM7_Total_Energy_ev -6985.48827

PM7_Electronic_Energy_ev -67500.49176

PM7_Dipole_Debye 43.76824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.166

PM7_LUMO_Energy_ev 3.423

PM7_COSMO_Area_square_ang 482.1

PM7_COSMO_Volue_cubic_ang 615.49

PM7_Electron_Affinity_ev -3.423

PM7_Ionization_Energy_ev 3.166

PM7_Energy_Gap_ev 6.589

PM7_Global_Hardness_ev 3.2945

PM7_Global_Softness_ev 0.30353619669145543

PM7_Chemical_Potential_ev 0.1285

PM7_Electronigativity_ev -0.1285

PM7_Back_Donation_Energy_ev -0.823625

PM7_Electrophilicity_ev 0.0025060327819092427

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

SMILES C1(=O)CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)C

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

InChI 1/C25H38O11S/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/h12-16,18-21,23,27-28H,3-11H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/fC25H36O11S/q-2

InChI_3D 1S/C25H38O11S/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/h12-16,18-21,23,27-28H,3-11H2,1-2H3,(H,29,30)(H,31,32,33)/t12-,13-,14+,15+,16+,18+,19-,20+,21+,23-,24+,25+/m1/s1

AuxInfo 1/1/N:25,24,5,6,4,3,8,7,10,9,11,14,17,15,13,16,1,18,20,19,12,2,21,23,22,28,33,34,26,29,27,30,31,35,32,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s7;s8;;s2;s4;s5s11;s6s13;s7s15;s8s11;s12;s18;s19;s20;s1s9s13;s10s14s16;s22;s23;s2;;d1;d2;;;s12s21;s18;s20;s17s21;s19;s27d30d31s36;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s33;s34;/rC:7.0546,7.0803,0;-1.2132,2.441,0;7.9257,6.5634,0;7.9185,5.5534,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;5.3102,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;-.8675,1.5027,0;6.1747,5.5659,0;3.5553,4.0729,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.182,6.5759,0;3.5599,5.0785,0;7.0463,6.073,0;4.4248,4.5766,0;-2.1987,2.6108,0;2.4077,-2.875,0;7.0604,8.0802,0;-.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;8.1016,7.0315,0;8.4173,6.4723,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;-1.3597,1.4149,0;6.3005,5.082,0;3.124,4.3259,0;5.3034,5.5697,0;3.9954,5.8304,0;1.3262,4.1724,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI178198

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178198.sdf

Formula	C₂₅H₃₆O₁₁S
MW	544.61
InChIKey	DQNZSFSAXYWEPI-CHYSOKRRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	12
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	0.95
logP	2.7835
PSA	185.27
MR	129.285
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-542.21238
PM7_Total_Energy_ev	-6985.48827
PM7_Electronic_Energy_ev	-67500.49176
PM7_Dipole_Debye	43.76824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.166
PM7_LUMO_Energy_ev	3.423
PM7_COSMO_Area_square_ang	482.1
PM7_COSMO_Volue_cubic_ang	615.49
PM7_Electron_Affinity_ev	-3.423
PM7_Ionization_Energy_ev	3.166
PM7_Energy_Gap_ev	6.589
PM7_Global_Hardness_ev	3.2945
PM7_Global_Softness_ev	0.30353619669145543
PM7_Chemical_Potential_ev	0.1285
PM7_Electronigativity_ev	-0.1285
PM7_Back_Donation_Energy_ev	-0.823625
PM7_Electrophilicity_ev	0.0025060327819092427
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	C1(=O)CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)C
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O
InChI	1/C25H38O11S/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/h12-16,18-21,23,27-28H,3-11H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/fC25H36O11S/q-2
InChI_3D	1S/C25H38O11S/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/h12-16,18-21,23,27-28H,3-11H2,1-2H3,(H,29,30)(H,31,32,33)/t12-,13-,14+,15+,16+,18+,19-,20+,21+,23-,24+,25+/m1/s1
AuxInfo	1/1/N:25,24,5,6,4,3,8,7,10,9,11,14,17,15,13,16,1,18,20,19,12,2,21,23,22,28,33,34,26,29,27,30,31,35,32,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s7;s8;;s2;s4;s5s11;s6s13;s7s15;s8s11;s12;s18;s19;s20;s1s9s13;s10s14s16;s22;s23;s2;;d1;d2;;;s12s21;s18;s20;s17s21;s19;s27d30d31s36;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s33;s34;/rC:7.0546,7.0803,0;-1.2132,2.441,0;7.9257,6.5634,0;7.9185,5.5534,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;5.3102,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;-.8675,1.5027,0;6.1747,5.5659,0;3.5553,4.0729,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.182,6.5759,0;3.5599,5.0785,0;7.0463,6.073,0;4.4248,4.5766,0;-2.1987,2.6108,0;2.4077,-2.875,0;7.0604,8.0802,0;-.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;8.1016,7.0315,0;8.4173,6.4723,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;-1.3597,1.4149,0;6.3005,5.082,0;3.124,4.3259,0;5.3034,5.5697,0;3.9954,5.8304,0;1.3262,4.1724,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI178198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178198.sdf