CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178103 (94264)

Formula C₂₇H₄₂O₁₁S

MW 574.68

InChIKey DZRVFQXQIDBRQP-BTTCXAEZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2

logP 3.2114

PSA 188.43

MR 139.861

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.5871

PM7_Total_Energy_ev -7312.3305

PM7_Electronic_Energy_ev -73964.09111

PM7_Dipole_Debye 49.06444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.118

PM7_LUMO_Energy_ev 5.38

PM7_COSMO_Area_square_ang 515.71

PM7_COSMO_Volue_cubic_ang 662.95

PM7_Electron_Affinity_ev -5.38

PM7_Ionization_Energy_ev 3.118

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev 1.131

PM7_Electronigativity_ev -1.131

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 0.15052494704636385

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

SMILES C(=O)(C1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)O)C)C)O)OS(=O)(=O)[O-])O)[O-]

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

InChI 1/C27H44O11S/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)36-25-21(30)22(38-39(33,34)35)20(29)23(37-25)24(31)32/h13-23,25,28-30H,4-12H2,1-3H3,(H,31,32)(H,33,34,35)/p-2/fC27H42O11S/q-2

InChI_3D 1S/C27H44O11S/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)36-25-21(30)22(38-39(33,34)35)20(29)23(37-25)24(31)32/h13-23,25,28-30H,4-12H2,1-3H3,(H,31,32)(H,33,34,35)/t13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,25+,26-,27+/m0/s1

AuxInfo 1/1/N:26,24,25,2,3,6,4,7,5,9,8,10,27,12,17,13,16,14,15,18,20,19,11,1,21,22,23,36,34,35,28,30,29,31,32,37,33,38,39/E:(31,32)(33,34,35)/F:m/E:m/CRV:39.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s1;s2s10;s3;s4s13;s5s13;s6;s7s10;s11;s18;s19;s20;s9s12s15;s8s14s16;s22;s23;;s16s26;s1;;d1;;;s11s21;s18;s20;s27;s17s21;s19;s29d31d32s38;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;s36;/rC:-1.2132,2.441,0;4.4189,3.5689,0;5.293,4.065,0;7.9185,5.5534,0;4.4297,6.5874,0;7.9257,6.5634,0;1.8241,5.0887,0;5.3102,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;-.8675,1.5027,0;3.5553,4.0729,0;5.3,5.0698,0;6.1747,5.5659,0;4.4283,5.5801,0;7.0546,7.0803,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;4.4248,4.5766,0;7.0463,6.073,0;5.2947,9.1934,0;5.9347,8.425,0;-2.1987,2.6108,0;2.4077,-2.875,0;-.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;6.7031,9.0649,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;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;3.937,6.5024,0;4.2614,7.0582,0;8.1016,7.0315,0;8.4173,6.4723,0;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;3.124,4.3259,0;5.3034,5.5697,0;6.3005,5.082,0;3.9954,5.8304,0;7.379,7.4608,0;1.3262,4.1724,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.9105,8.8734,0;5.6789,9.5133,0;4.9747,9.5776,0;5.5505,8.105,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.1723,8.8922,0;

Duplicates ChEBI178103

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178103.sdf

Formula	C₂₇H₄₂O₁₁S
MW	574.68
InChIKey	DZRVFQXQIDBRQP-BTTCXAEZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2
logP	3.2114
PSA	188.43
MR	139.861
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.5871
PM7_Total_Energy_ev	-7312.3305
PM7_Electronic_Energy_ev	-73964.09111
PM7_Dipole_Debye	49.06444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.118
PM7_LUMO_Energy_ev	5.38
PM7_COSMO_Area_square_ang	515.71
PM7_COSMO_Volue_cubic_ang	662.95
PM7_Electron_Affinity_ev	-5.38
PM7_Ionization_Energy_ev	3.118
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	1.131
PM7_Electronigativity_ev	-1.131
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	0.15052494704636385
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-[[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-[(1~{S})-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)O)C)C)O)OS(=O)(=O)[O-])O)[O-]
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]2CC[C@@H]3[C@@H](O)C)C)C)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O
InChI	1/C27H44O11S/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)36-25-21(30)22(38-39(33,34)35)20(29)23(37-25)24(31)32/h13-23,25,28-30H,4-12H2,1-3H3,(H,31,32)(H,33,34,35)/p-2/fC27H42O11S/q-2
InChI_3D	1S/C27H44O11S/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)36-25-21(30)22(38-39(33,34)35)20(29)23(37-25)24(31)32/h13-23,25,28-30H,4-12H2,1-3H3,(H,31,32)(H,33,34,35)/t13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,25+,26-,27+/m0/s1
AuxInfo	1/1/N:26,24,25,2,3,6,4,7,5,9,8,10,27,12,17,13,16,14,15,18,20,19,11,1,21,22,23,36,34,35,28,30,29,31,32,37,33,38,39/E:(31,32)(33,34,35)/F:m/E:m/CRV:39.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s1;s2s10;s3;s4s13;s5s13;s6;s7s10;s11;s18;s19;s20;s9s12s15;s8s14s16;s22;s23;;s16s26;s1;;d1;;;s11s21;s18;s20;s27;s17s21;s19;s29d31d32s38;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;s36;/rC:-1.2132,2.441,0;4.4189,3.5689,0;5.293,4.065,0;7.9185,5.5534,0;4.4297,6.5874,0;7.9257,6.5634,0;1.8241,5.0887,0;5.3102,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;-.8675,1.5027,0;3.5553,4.0729,0;5.3,5.0698,0;6.1747,5.5659,0;4.4283,5.5801,0;7.0546,7.0803,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;4.4248,4.5766,0;7.0463,6.073,0;5.2947,9.1934,0;5.9347,8.425,0;-2.1987,2.6108,0;2.4077,-2.875,0;-.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;6.7031,9.0649,0;1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;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;3.937,6.5024,0;4.2614,7.0582,0;8.1016,7.0315,0;8.4173,6.4723,0;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;3.124,4.3259,0;5.3034,5.5697,0;6.3005,5.082,0;3.9954,5.8304,0;7.379,7.4608,0;1.3262,4.1724,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.9105,8.8734,0;5.6789,9.5133,0;4.9747,9.5776,0;5.5505,8.105,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.1723,8.8922,0;
Duplicates	ChEBI178103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178103.sdf