CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178107 (94268)

Formula C₂₆H₃₆O₁₁

MW 524.56

InChIKey DUGCRLFACJHMID-PWGBELCENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1

logP 0.3012

PSA 191.05

MR 126.605

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.51226

PM7_Total_Energy_ev -6932.34125

PM7_Electronic_Energy_ev -67071.91114

PM7_Dipole_Debye 4.13769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.93

PM7_LUMO_Energy_ev 5.049

PM7_COSMO_Area_square_ang 466.15

PM7_COSMO_Volue_cubic_ang 601.43

PM7_Electron_Affinity_ev -5.049

PM7_Ionization_Energy_ev 3.93

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev 0.5595

PM7_Electronigativity_ev -0.5595

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 0.03486359839625793

OPENEYE_Name (2~{S},3~{S},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]-3,4,5-trihydroxy-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)O)O)C)C

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C(=O)C[C@]3([C@H]2CC[C@]3(O)C(=O)O)C)C)O[C@@H]([C@H]1O)C(=O)O

InChI 1/C26H38O11/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34)/p-2/fC26H36O11/q-2

InChI_3D 1S/C26H38O11/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34)/t11-,12-,13+,14+,16-,17+,18+,19-,20+,22-,24+,25+,26+/m1/s1

AuxInfo 1/1/N:26,25,5,6,8,7,10,9,11,4,14,17,15,16,1,12,19,18,20,13,2,21,3,24,23,22,29,34,33,35,27,30,28,31,36,37,32/E:(31,32)(33,34)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s20;s22;s17s21;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;s33;s34;s35;s36;/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;3.5661,7.0915,0;-.5734,3.2096,0;9.1734,8.2307,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;5.9347,8.425,0;1.2132,2.441,0;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;.9521,-1.8113,0;2.9122,.4164,0;6.1074,8.8942,0;

Duplicates ChEBI178107

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178107.sdf

Formula	C₂₆H₃₆O₁₁
MW	524.56
InChIKey	DUGCRLFACJHMID-PWGBELCENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1
logP	0.3012
PSA	191.05
MR	126.605
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.51226
PM7_Total_Energy_ev	-6932.34125
PM7_Electronic_Energy_ev	-67071.91114
PM7_Dipole_Debye	4.13769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.93
PM7_LUMO_Energy_ev	5.049
PM7_COSMO_Area_square_ang	466.15
PM7_COSMO_Volue_cubic_ang	601.43
PM7_Electron_Affinity_ev	-5.049
PM7_Ionization_Energy_ev	3.93
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	0.5595
PM7_Electronigativity_ev	-0.5595
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	0.03486359839625793
OPENEYE_Name	(2~{S},3~{S},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]-3,4,5-trihydroxy-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)O)O)C)C
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C(=O)C[C@]3([C@H]2CC[C@]3(O)C(=O)O)C)C)O[C@@H]([C@H]1O)C(=O)O
InChI	1/C26H38O11/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34)/p-2/fC26H36O11/q-2
InChI_3D	1S/C26H38O11/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34)/t11-,12-,13+,14+,16-,17+,18+,19-,20+,22-,24+,25+,26+/m1/s1
AuxInfo	1/1/N:26,25,5,6,8,7,10,9,11,4,14,17,15,16,1,12,19,18,20,13,2,21,3,24,23,22,29,34,33,35,27,30,28,31,36,37,32/E:(31,32)(33,34)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s20;s22;s17s21;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;s33;s34;s35;s36;/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;3.5661,7.0915,0;-.5734,3.2096,0;9.1734,8.2307,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;5.9347,8.425,0;1.2132,2.441,0;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;.9521,-1.8113,0;2.9122,.4164,0;6.1074,8.8942,0;
Duplicates	ChEBI178107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178107.sdf