CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178104 (94265)

Formula C₂₅H₃₄O₁₁S

MW 542.6

InChIKey XVWRVYDYWWOOTO-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 0.37

logP 2.7036

PSA 185.27

MR 128.811

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -524.38851

PM7_Total_Energy_ev -6958.06083

PM7_Electronic_Energy_ev -66279.77873

PM7_Dipole_Debye 40.95559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.24

PM7_LUMO_Energy_ev 2.517

PM7_COSMO_Area_square_ang 474.18

PM7_COSMO_Volue_cubic_ang 605.89

PM7_Electron_Affinity_ev -2.517

PM7_Ionization_Energy_ev 3.24

PM7_Energy_Gap_ev 5.757

PM7_Global_Hardness_ev 2.8785

PM7_Global_Softness_ev 0.3474031613687685

PM7_Chemical_Potential_ev -0.3615

PM7_Electronigativity_ev 0.3615

PM7_Back_Donation_Energy_ev -0.719625

PM7_Electrophilicity_ev 0.022699713392391872

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C

Canonical_SMILES O=C1CC[C@]2(C(=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)C

InChI 1/C25H36O11S/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30/h11,14-21,23,27-28H,3-10H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/fC25H34O11S/q-2

InChI_3D 1S/C25H36O11S/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30/h11,14-21,23,27-28H,3-10H2,1-2H3,(H,29,30)(H,31,32,33)/t14-,15-,16-,17-,18-,19+,20-,21-,23+,24-,25-/m0/s1

AuxInfo 1/1/N:24,25,5,7,9,11,6,10,8,12,1,2,3,14,16,15,17,18,20,19,13,4,21,22,23,28,33,34,26,29,27,30,31,35,32,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s4;s7;s10s14;s9s14;s11;s13;s18;s19;s20;s2s8s15;s12s16s17;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:8.8033,-.9856,0;7.9377,-.4817,0;8.8062,-1.9861,0;-1.2132,2.441,0;7.9365,.5183,0;7.9352,-2.4888,0;7.067,1.0221,0;7.0615,-1.9911,0;4.4564,2.5365,0;5.3258,-.9968,0;3.5809,2.0327,0;4.4505,-.4888,0;-.8675,1.5027,0;6.1962,.5208,0;6.196,-.4894,0;5.3262,1.0252,0;3.5748,1.0198,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.0675,-.9855,0;4.4508,.5214,0;7.9323,-1.4876,0;4.4484,1.5213,0;-2.1987,2.6108,0;2.4077,-2.875,0;9.6729,-2.4849,0;-.5734,3.2096,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;1.8525,.6702,0;2.5903,1.1954,0;1.1236,-1.3417,0;1.7656,-2.1083,0;9.2364,-.7358,0;8.1079,.988,0;8.429,.4316,0;8.2574,-2.8712,0;7.6153,-2.8731,0;6.7461,1.4056,0;7.3889,1.4047,0;6.8914,-2.4613,0;6.5693,-1.9033,0;4.207,2.9699,0;4.8898,2.786,0;5.6481,-1.3792,0;5.0044,-1.3799,0;3.0882,1.9481,0;3.4113,2.503,0;4.2787,-.9584,0;3.9582,-.4015,0;-1.3597,1.4149,0;5.7629,.2712,0;6.6283,-.2381,0;5.6803,1.3781,0;3.4048,.5496,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0404,1.9719,0;8.1833,-1.0551,0;7.6813,-1.92,0;8.3647,-1.7386,0;3.9484,1.5201,0;4.9484,1.5226,0;4.4471,2.0213,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI178104

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178104.sdf

Formula	C₂₅H₃₄O₁₁S
MW	542.6
InChIKey	XVWRVYDYWWOOTO-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	0.37
logP	2.7036
PSA	185.27
MR	128.811
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-524.38851
PM7_Total_Energy_ev	-6958.06083
PM7_Electronic_Energy_ev	-66279.77873
PM7_Dipole_Debye	40.95559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.24
PM7_LUMO_Energy_ev	2.517
PM7_COSMO_Area_square_ang	474.18
PM7_COSMO_Volue_cubic_ang	605.89
PM7_Electron_Affinity_ev	-2.517
PM7_Ionization_Energy_ev	3.24
PM7_Energy_Gap_ev	5.757
PM7_Global_Hardness_ev	2.8785
PM7_Global_Softness_ev	0.3474031613687685
PM7_Chemical_Potential_ev	-0.3615
PM7_Electronigativity_ev	0.3615
PM7_Back_Donation_Energy_ev	-0.719625
PM7_Electrophilicity_ev	0.022699713392391872
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,5-dihydroxy-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C
Canonical_SMILES	O=C1CC[C@]2(C(=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)C
InChI	1/C25H36O11S/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30/h11,14-21,23,27-28H,3-10H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/fC25H34O11S/q-2
InChI_3D	1S/C25H36O11S/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30/h11,14-21,23,27-28H,3-10H2,1-2H3,(H,29,30)(H,31,32,33)/t14-,15-,16-,17-,18-,19+,20-,21-,23+,24-,25-/m0/s1
AuxInfo	1/1/N:24,25,5,7,9,11,6,10,8,12,1,2,3,14,16,15,17,18,20,19,13,4,21,22,23,28,33,34,26,29,27,30,31,35,32,36,37/E:(29,30)(31,32,33)/F:m/E:m/CRV:37.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s4;s7;s10s14;s9s14;s11;s13;s18;s19;s20;s2s8s15;s12s16s17;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:8.8033,-.9856,0;7.9377,-.4817,0;8.8062,-1.9861,0;-1.2132,2.441,0;7.9365,.5183,0;7.9352,-2.4888,0;7.067,1.0221,0;7.0615,-1.9911,0;4.4564,2.5365,0;5.3258,-.9968,0;3.5809,2.0327,0;4.4505,-.4888,0;-.8675,1.5027,0;6.1962,.5208,0;6.196,-.4894,0;5.3262,1.0252,0;3.5748,1.0198,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.0675,-.9855,0;4.4508,.5214,0;7.9323,-1.4876,0;4.4484,1.5213,0;-2.1987,2.6108,0;2.4077,-2.875,0;9.6729,-2.4849,0;-.5734,3.2096,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.4629,-1.1481,0;1.8525,.6702,0;2.5903,1.1954,0;1.1236,-1.3417,0;1.7656,-2.1083,0;9.2364,-.7358,0;8.1079,.988,0;8.429,.4316,0;8.2574,-2.8712,0;7.6153,-2.8731,0;6.7461,1.4056,0;7.3889,1.4047,0;6.8914,-2.4613,0;6.5693,-1.9033,0;4.207,2.9699,0;4.8898,2.786,0;5.6481,-1.3792,0;5.0044,-1.3799,0;3.0882,1.9481,0;3.4113,2.503,0;4.2787,-.9584,0;3.9582,-.4015,0;-1.3597,1.4149,0;5.7629,.2712,0;6.6283,-.2381,0;5.6803,1.3781,0;3.4048,.5496,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0404,1.9719,0;8.1833,-1.0551,0;7.6813,-1.92,0;8.3647,-1.7386,0;3.9484,1.5201,0;4.9484,1.5226,0;4.4471,2.0213,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI178104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178104.sdf