CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178095 (94257)

Formula C₂₄H₃₀O₁₁S

MW 526.55

InChIKey XZXBPAODZJETKT-GWJBGFFPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.26

logP 2.0825

PSA 188.43

MR 124.218

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.93334

PM7_Total_Energy_ev -6781.73443

PM7_Electronic_Energy_ev -60424.90049

PM7_Dipole_Debye 11.37373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.485

PM7_LUMO_Energy_ev 3.968

PM7_COSMO_Area_square_ang 469.91

PM7_COSMO_Volue_cubic_ang 578.52

PM7_Electron_Affinity_ev -3.968

PM7_Ionization_Energy_ev 4.485

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -0.2585

PM7_Electronigativity_ev 0.2585

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 0.007905152017035372

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-sulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)[O-])C)OC5C(C(C(C(O5)C(=O)[O-])O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3OS(=O)(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/fC24H30O11S/q-2

InChI_3D 1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

AuxInfo 1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,32,31,33,25,27,26,28,29,34,30,35,36/E:(28,29)(30,31,32)/F:m/E:m/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;s7;;d7;;;s15s22;s19;s20;s21;s6s22;s18;s26d28d29s35;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s31;s32;s33;/rC:-1.5444,4.3868,0;-.8976,3.6168,0;.4381,4.7253,0;-1.1898,5.3278,0;-.1988,5.4983,0;.0936,3.786,0;-2.5903,1.1954,0;.1471,6.4366,0;-.4936,7.2109,0;-2.8271,5.9216,0;-2.4164,9.5371,0;-3.4123,9.3683,0;-3.4718,6.7018,0;-1.835,6.0955,0;-.8675,1.5027,0;-1.4842,7.0428,0;-2.1251,7.8178,0;-3.7695,8.4206,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.1209,7.6491,0;-2.7762,8.5878,0;-2.9305,.2551,0;-7.0034,10.3192,0;-3.2346,1.9602,0;-5.6347,10.6753,0;-6.6473,8.9506,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-5.2787,9.3066,0;-6.141,9.8129,0;-2.0372,4.3026,0;-1.0698,3.1473,0;.931,4.8093,0;.4708,6.8177,0;.5789,6.1844,0;-.6615,7.6818,0;-.0589,7.4579,0;-2.6576,5.4512,0;-3.2615,5.6739,0;-2.4999,10.0301,0;-1.9234,9.6206,0;-3.9038,9.46,0;-3.4081,9.8683,0;-3.7958,6.321,0;-3.9032,6.9545,0;-1.3423,6.1812,0;-1.0404,1.9719,0;-1.9772,6.9591,0;-1.6705,8.0259,0;-4.0921,8.0386,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2455,8.7601,0;-2.3068,8.4154,0;-2.6038,9.0571,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI178095

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178095.sdf

Formula	C₂₄H₃₀O₁₁S
MW	526.55
InChIKey	XZXBPAODZJETKT-GWJBGFFPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.26
logP	2.0825
PSA	188.43
MR	124.218
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.93334
PM7_Total_Energy_ev	-6781.73443
PM7_Electronic_Energy_ev	-60424.90049
PM7_Dipole_Debye	11.37373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.485
PM7_LUMO_Energy_ev	3.968
PM7_COSMO_Area_square_ang	469.91
PM7_COSMO_Volue_cubic_ang	578.52
PM7_Electron_Affinity_ev	-3.968
PM7_Ionization_Energy_ev	4.485
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-0.2585
PM7_Electronigativity_ev	0.2585
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	0.007905152017035372
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-sulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)[O-])C)OC5C(C(C(C(O5)C(=O)[O-])O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3OS(=O)(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/fC24H30O11S/q-2
InChI_3D	1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
AuxInfo	1/1/N:24,8,2,9,1,11,12,10,13,3,5,6,4,14,16,17,18,20,19,21,15,7,22,23,32,31,33,25,27,26,28,29,34,30,35,36/E:(28,29)(30,31,32)/F:m/E:m/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s7;s9s14;s11s16;s12;s15;s19;s20;s21;s13s17s18;s23;s7;;d7;;;s15s22;s19;s20;s21;s6s22;s18;s26d28d29s35;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s31;s32;s33;/rC:-1.5444,4.3868,0;-.8976,3.6168,0;.4381,4.7253,0;-1.1898,5.3278,0;-.1988,5.4983,0;.0936,3.786,0;-2.5903,1.1954,0;.1471,6.4366,0;-.4936,7.2109,0;-2.8271,5.9216,0;-2.4164,9.5371,0;-3.4123,9.3683,0;-3.4718,6.7018,0;-1.835,6.0955,0;-.8675,1.5027,0;-1.4842,7.0428,0;-2.1251,7.8178,0;-3.7695,8.4206,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.1209,7.6491,0;-2.7762,8.5878,0;-2.9305,.2551,0;-7.0034,10.3192,0;-3.2346,1.9602,0;-5.6347,10.6753,0;-6.6473,8.9506,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-5.2787,9.3066,0;-6.141,9.8129,0;-2.0372,4.3026,0;-1.0698,3.1473,0;.931,4.8093,0;.4708,6.8177,0;.5789,6.1844,0;-.6615,7.6818,0;-.0589,7.4579,0;-2.6576,5.4512,0;-3.2615,5.6739,0;-2.4999,10.0301,0;-1.9234,9.6206,0;-3.9038,9.46,0;-3.4081,9.8683,0;-3.7958,6.321,0;-3.9032,6.9545,0;-1.3423,6.1812,0;-1.0404,1.9719,0;-1.9772,6.9591,0;-1.6705,8.0259,0;-4.0921,8.0386,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2455,8.7601,0;-2.3068,8.4154,0;-2.6038,9.0571,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI178095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178095.sdf