CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178098 (94260)

Formula C₂₄H₃₀O₁₂S

MW 542.55

InChIKey DJBILGRPIMMSMY-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 -552.67181

PM7_Total_Energy_ev -7076.41244

PM7_Electronic_Energy_ev -65178.04556

PM7_Dipole_Debye 41.25277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.242

PM7_LUMO_Energy_ev 2.676

PM7_COSMO_Area_square_ang 475.3

PM7_COSMO_Volue_cubic_ang 587.05

PM7_Electron_Affinity_ev -2.676

PM7_Ionization_Energy_ev 3.242

PM7_Energy_Gap_ev 5.918

PM7_Global_Hardness_ev 2.959

PM7_Global_Softness_ev 0.33795201081446435

PM7_Chemical_Potential_ev -0.283

PM7_Electronigativity_ev 0.283

PM7_Back_Donation_Energy_ev -0.73975

PM7_Electrophilicity_ev 0.013533119297059817

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@]([C@H]2O)(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)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(21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)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(21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)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:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,18,20,19,14,21,7,22,23,31,32,33,34,25,27,26,28,29,35,30,36,37/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;s18;s20;s21;s17s22;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:-1.5051,8.2377,0;-1.8355,9.1875,0;-.1995,9.7675,0;-.5152,8.0606,0;.1386,8.8247,0;-1.1827,9.9524,0;-2.5903,1.1954,0;1.1216,8.6416,0;1.4588,7.6948,0;-.8432,6.3501,0;-.503,5.397,0;2.473,4.8523,0;-.1859,7.1134,0;-.8675,1.5027,0;.8074,6.9298,0;1.1451,5.9826,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8212,4.2614,0;.8675,1.5027,0;.4904,5.2135,0;1.4733,5.0291,0;-2.9305,.2551,0;2.4077,-2.875,0;-3.2346,1.9602,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.5155,10.8954,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.9054,3.9758,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.8297,7.8574,0;-2.3269,9.2799,0;.125,10.1479,0;1.6147,8.7246,0;1.126,9.1416,0;1.7775,7.3095,0;1.8936,7.9418,0;-1.1606,6.7366,0;-1.2783,6.1038,0;-.9959,5.3135,0;-.5067,4.897,0;2.8537,4.5282,0;2.7971,5.233,0;.1398,7.4928,0;-1.0404,1.9719,0;.4832,6.5492,0;1.5566,6.2666,0;2.2498,3.8308,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;.8179,3.7614,0;1.3597,1.4149,0;1.3811,4.5377,0;1.5654,5.5206,0;1.9647,4.9369,0;-1.1903,11.2752,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0814,3.5078,0;

Duplicates ChEBI178098

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178098.sdf

Formula	C₂₄H₃₀O₁₂S
MW	542.55
InChIKey	DJBILGRPIMMSMY-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	-552.67181
PM7_Total_Energy_ev	-7076.41244
PM7_Electronic_Energy_ev	-65178.04556
PM7_Dipole_Debye	41.25277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.242
PM7_LUMO_Energy_ev	2.676
PM7_COSMO_Area_square_ang	475.3
PM7_COSMO_Volue_cubic_ang	587.05
PM7_Electron_Affinity_ev	-2.676
PM7_Ionization_Energy_ev	3.242
PM7_Energy_Gap_ev	5.918
PM7_Global_Hardness_ev	2.959
PM7_Global_Softness_ev	0.33795201081446435
PM7_Chemical_Potential_ev	-0.283
PM7_Electronigativity_ev	0.283
PM7_Back_Donation_Energy_ev	-0.73975
PM7_Electrophilicity_ev	0.013533119297059817
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})-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)OC5C(C(C(C(O5)C(=O)[O-])O)OS(=O)(=O)[O-])O)C)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@]([C@H]2O)(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)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(21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)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(21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)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:24,8,2,9,1,10,11,3,12,5,6,4,13,15,16,17,18,20,19,14,21,7,22,23,31,32,33,34,25,27,26,28,29,35,30,36,37/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;s18;s20;s21;s17s22;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:-1.5051,8.2377,0;-1.8355,9.1875,0;-.1995,9.7675,0;-.5152,8.0606,0;.1386,8.8247,0;-1.1827,9.9524,0;-2.5903,1.1954,0;1.1216,8.6416,0;1.4588,7.6948,0;-.8432,6.3501,0;-.503,5.397,0;2.473,4.8523,0;-.1859,7.1134,0;-.8675,1.5027,0;.8074,6.9298,0;1.1451,5.9826,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8212,4.2614,0;.8675,1.5027,0;.4904,5.2135,0;1.4733,5.0291,0;-2.9305,.2551,0;2.4077,-2.875,0;-3.2346,1.9602,0;.999,-2.7504,0;2.5323,-1.4663,0;0,2.0104,0;-1.5155,10.8954,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.9054,3.9758,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.8297,7.8574,0;-2.3269,9.2799,0;.125,10.1479,0;1.6147,8.7246,0;1.126,9.1416,0;1.7775,7.3095,0;1.8936,7.9418,0;-1.1606,6.7366,0;-1.2783,6.1038,0;-.9959,5.3135,0;-.5067,4.897,0;2.8537,4.5282,0;2.7971,5.233,0;.1398,7.4928,0;-1.0404,1.9719,0;.4832,6.5492,0;1.5566,6.2666,0;2.2498,3.8308,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;.8179,3.7614,0;1.3597,1.4149,0;1.3811,4.5377,0;1.5654,5.5206,0;1.9647,4.9369,0;-1.1903,11.2752,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0814,3.5078,0;
Duplicates	ChEBI178098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178098.sdf