CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI521226 (108768)

Formula C₃₆H₅₆O₁₃

MW 696.83

InChIKey LBCSKUSUYQVKDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.33

logP 0.9344

PSA 193.83

MR 173.093

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.45641

PM7_Total_Energy_ev -9017.16932

PM7_Electronic_Energy_ev -103924.8286

PM7_Dipole_Debye 6.11851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 624.64

PM7_COSMO_Volue_cubic_ang 835.26

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 9.779

PM7_Global_Hardness_ev 4.8895

PM7_Global_Softness_ev 0.20451988955925965

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.222375

PM7_Electrophilicity_ev 2.6197752582063605

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3-hydroxy-4-methoxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)C)C)O

Canonical_SMILES CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3

InChI_3D 1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1

AuxInfo 1/0/N:32,34,33,35,6,7,9,8,5,11,10,12,1,13,36,4,26,2,15,18,14,16,17,25,3,21,19,23,24,22,20,27,28,30,29,31,46,37,42,41,43,44,45,49,38,40,47,39,48/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s10s14;s11s15s16;s12s17s29;s26;s29;s30;;s25;d3;s3s4;s25s27;s26s28;s19;s21;s23;s24;s31;s36;s18s28;s22s27;s20s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;/rC:8.9052,11.44,0;7.9063,11.5129,0;9.2802,12.3669,0;7.6647,12.4849,0;7.653,9.6628,0;4.1638,6.6478,0;5.0349,7.149,0;4.1569,9.6663,0;1.5602,8.1523,0;5.0345,10.1704,0;2.4281,8.6602,0;7.6517,8.6527,0;2.428,6.649,0;6.7789,10.1745,0;3.2972,7.1467,0;4.1614,8.659,0;5.0361,8.1538,0;1.5601,7.1467,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;5.9092,9.665,0;3.296,8.1523,0;5.9079,8.655,0;3.7273,5.0141,0;6.7765,9.1672,0;2.4288,7.6543,0;-2.1338,3.0831,0;-2.5903,1.1954,0;10.2514,12.6054,0;8.5181,13.015,0;0,2.0104,0;1.8703,5.0953,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;6.3582,6.964,0;-3.5748,1.0198,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;9.1694,11.0155,0;7.4465,12.9348,0;7.1946,12.3146,0;7.8261,10.1319,0;8.1451,9.5746,0;4.485,6.2646,0;3.8426,6.2646,0;5.5275,7.2352,0;5.2053,6.6789,0;3.6647,9.5784,0;3.9859,10.1361,0;1.0679,8.0645,0;1.3873,8.6215,0;4.7137,10.5539,0;5.3562,10.5531,0;2.1059,9.0426,0;2.7502,9.0426,0;8.1517,8.6521,0;7.651,8.1527,0;2.7489,6.2655,0;2.1069,6.2657,0;6.4567,10.5568,0;3.7299,7.3972,0;4.1628,8.159,0;5.0365,8.6538,0;1.0677,7.2331,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.0254,9.6009,0;6.5275,8.7336,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.7449,.5497,0;

Duplicates ChEBI521226

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521226.sdf

Formula	C₃₆H₅₆O₁₃
MW	696.83
InChIKey	LBCSKUSUYQVKDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.33
logP	0.9344
PSA	193.83
MR	173.093
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.45641
PM7_Total_Energy_ev	-9017.16932
PM7_Electronic_Energy_ev	-103924.8286
PM7_Dipole_Debye	6.11851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	624.64
PM7_COSMO_Volue_cubic_ang	835.26
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	9.779
PM7_Global_Hardness_ev	4.8895
PM7_Global_Softness_ev	0.20451988955925965
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.222375
PM7_Electrophilicity_ev	2.6197752582063605
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3-hydroxy-4-methoxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)C)C)O
Canonical_SMILES	CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3
InChI_3D	1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1
AuxInfo	1/0/N:32,34,33,35,6,7,9,8,5,11,10,12,1,13,36,4,26,2,15,18,14,16,17,25,3,21,19,23,24,22,20,27,28,30,29,31,46,37,42,41,43,44,45,49,38,40,47,39,48/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s10s14;s11s15s16;s12s17s29;s26;s29;s30;;s25;d3;s3s4;s25s27;s26s28;s19;s21;s23;s24;s31;s36;s18s28;s22s27;s20s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;/rC:8.9052,11.44,0;7.9063,11.5129,0;9.2802,12.3669,0;7.6647,12.4849,0;7.653,9.6628,0;4.1638,6.6478,0;5.0349,7.149,0;4.1569,9.6663,0;1.5602,8.1523,0;5.0345,10.1704,0;2.4281,8.6602,0;7.6517,8.6527,0;2.428,6.649,0;6.7789,10.1745,0;3.2972,7.1467,0;4.1614,8.659,0;5.0361,8.1538,0;1.5601,7.1467,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;5.9092,9.665,0;3.296,8.1523,0;5.9079,8.655,0;3.7273,5.0141,0;6.7765,9.1672,0;2.4288,7.6543,0;-2.1338,3.0831,0;-2.5903,1.1954,0;10.2514,12.6054,0;8.5181,13.015,0;0,2.0104,0;1.8703,5.0953,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;6.3582,6.964,0;-3.5748,1.0198,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;9.1694,11.0155,0;7.4465,12.9348,0;7.1946,12.3146,0;7.8261,10.1319,0;8.1451,9.5746,0;4.485,6.2646,0;3.8426,6.2646,0;5.5275,7.2352,0;5.2053,6.6789,0;3.6647,9.5784,0;3.9859,10.1361,0;1.0679,8.0645,0;1.3873,8.6215,0;4.7137,10.5539,0;5.3562,10.5531,0;2.1059,9.0426,0;2.7502,9.0426,0;8.1517,8.6521,0;7.651,8.1527,0;2.7489,6.2655,0;2.1069,6.2657,0;6.4567,10.5568,0;3.7299,7.3972,0;4.1628,8.159,0;5.0365,8.6538,0;1.0677,7.2331,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.0254,9.6009,0;6.5275,8.7336,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.7449,.5497,0;
Duplicates	ChEBI521226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521226.sdf