CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178108 (94269)

Formula C₂₆H₃₅O₁₄S

MW 603.61

InChIKey SZRSGILSSQWABQ-JOISFDRCNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 14

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.79

logP 1.2091

PSA 242.8

MR 137.064

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -656.71806

PM7_Total_Energy_ev -7980.62363

PM7_Electronic_Energy_ev -78469.72906

PM7_Dipole_Debye 18.73212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.991

PM7_LUMO_Energy_ev 6.396

PM7_COSMO_Area_square_ang 504.56

PM7_COSMO_Volue_cubic_ang 655.28

PM7_Electron_Affinity_ev -6.396

PM7_Ionization_Energy_ev 1.991

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev 2.2025

PM7_Electronigativity_ev -2.2025

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 0.5783958805293907

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

SMILES C1(=O)CC2(C(CCC2(C(=O)[O-])O)C3C1C4(CCC(CC4CC3)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)C

Canonical_SMILES O=C1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CC[C@H](C[C@H]1CC3)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)CC[C@]2(O)C(=O)O

InChI 1/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/p-3/fC26H35O14S/q-3

InChI_3D 1S/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/t11-,12-,13+,14+,16-,17+,18-,19+,20+,22-,24+,25+,26+/m1/s1

AuxInfo 1/1/N:26,25,5,6,8,7,10,9,11,4,14,17,15,16,1,12,18,20,19,13,2,21,3,24,23,22,30,36,37,27,31,28,32,38,29,33,34,39,35,40,41/E:(30,31)(32,33)(35,36,37)/F:m/E:m/CRV:41.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;;;s7;s8;;s1;s2;s5s11;s6s12;s7s15;s8s11;s13;s18;s19;s20;s3s9;s4s16s22;s10s12s14;s23;s24;s2;s3;;d1;d2;d3;;;s13s21;s18;s20;s22;s17s21;s19;s29d33d34s40;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;s25;s25;s25;s26;s26;s26;s36;s37;s38;/rC:4.4297,6.5874,0;-1.2132,2.441,0;8.1899,8.412,0;5.3103,7.0863,0;4.4189,3.5689,0;5.293,4.065,0;7.9185,5.5534,0;1.8241,5.0887,0;7.9257,6.5634,0;2.695,5.5915,0;2.6832,3.5803,0;4.4283,5.5801,0;-.8675,1.5027,0;3.5553,4.0729,0;5.3,5.0698,0;6.1747,5.5659,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.0546,7.0803,0;6.182,6.5759,0;3.5599,5.0785,0;7.0463,6.073,0;3.57,6.8285,0;-2.1987,2.6108,0;7.8552,9.3544,0;2.4077,-2.875,0;3.5661,7.0915,0;-.5734,3.2096,0;9.1734,8.2307,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.9347,8.425,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;4.9917,7.4717,0;5.6342,7.4672,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;8.4185,5.5498,0;7.9149,5.0534,0;1.3314,5.0038,0;1.654,5.5589,0;8.1016,7.0315,0;8.4173,6.4723,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;4.4268,5.0801,0;-1.3597,1.4149,0;3.124,4.3259,0;5.3034,5.5697,0;6.3005,5.082,0;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;4.07,6.8256,0;3.07,6.8314,0;3.5729,7.3285,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.1074,8.8942,0;

Duplicates ChEBI178108

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178108.sdf

Formula	C₂₆H₃₅O₁₄S
MW	603.61
InChIKey	SZRSGILSSQWABQ-JOISFDRCNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	14
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.79
logP	1.2091
PSA	242.8
MR	137.064
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-656.71806
PM7_Total_Energy_ev	-7980.62363
PM7_Electronic_Energy_ev	-78469.72906
PM7_Dipole_Debye	18.73212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.991
PM7_LUMO_Energy_ev	6.396
PM7_COSMO_Area_square_ang	504.56
PM7_COSMO_Volue_cubic_ang	655.28
PM7_Electron_Affinity_ev	-6.396
PM7_Ionization_Energy_ev	1.991
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	2.2025
PM7_Electronigativity_ev	-2.2025
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	0.5783958805293907
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{R},5~{R},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-carboxylato-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	C1(=O)CC2(C(CCC2(C(=O)[O-])O)C3C1C4(CCC(CC4CC3)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)C
Canonical_SMILES	O=C1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CC[C@H](C[C@H]1CC3)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)CC[C@]2(O)C(=O)O
InChI	1/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/p-3/fC26H35O14S/q-3
InChI_3D	1S/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/t11-,12-,13+,14+,16-,17+,18-,19+,20+,22-,24+,25+,26+/m1/s1
AuxInfo	1/1/N:26,25,5,6,8,7,10,9,11,4,14,17,15,16,1,12,18,20,19,13,2,21,3,24,23,22,30,36,37,27,31,28,32,38,29,33,34,39,35,40,41/E:(30,31)(32,33)(35,36,37)/F:m/E:m/CRV:41.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;;;s7;s8;;s1;s2;s5s11;s6s12;s7s15;s8s11;s13;s18;s19;s20;s3s9;s4s16s22;s10s12s14;s23;s24;s2;s3;;d1;d2;d3;;;s13s21;s18;s20;s22;s17s21;s19;s29d33d34s40;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;s25;s25;s25;s26;s26;s26;s36;s37;s38;/rC:4.4297,6.5874,0;-1.2132,2.441,0;8.1899,8.412,0;5.3103,7.0863,0;4.4189,3.5689,0;5.293,4.065,0;7.9185,5.5534,0;1.8241,5.0887,0;7.9257,6.5634,0;2.695,5.5915,0;2.6832,3.5803,0;4.4283,5.5801,0;-.8675,1.5027,0;3.5553,4.0729,0;5.3,5.0698,0;6.1747,5.5659,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.0546,7.0803,0;6.182,6.5759,0;3.5599,5.0785,0;7.0463,6.073,0;3.57,6.8285,0;-2.1987,2.6108,0;7.8552,9.3544,0;2.4077,-2.875,0;3.5661,7.0915,0;-.5734,3.2096,0;9.1734,8.2307,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.9347,8.425,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;4.9917,7.4717,0;5.6342,7.4672,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;8.4185,5.5498,0;7.9149,5.0534,0;1.3314,5.0038,0;1.654,5.5589,0;8.1016,7.0315,0;8.4173,6.4723,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;4.4268,5.0801,0;-1.3597,1.4149,0;3.124,4.3259,0;5.3034,5.5697,0;6.3005,5.082,0;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;4.07,6.8256,0;3.07,6.8314,0;3.5729,7.3285,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.1074,8.8942,0;
Duplicates	ChEBI178108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178108.sdf