CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192071 (105759)

Formula C₄₃H₆₈O₁₃

MW 793

InChIKey SWZMTTVYUGMJST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 130

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.73

logP 3.3821

PSA 201.67

MR 205.039

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -608.30346

PM7_Total_Energy_ev -10039.89172

PM7_Electronic_Energy_ev -132866.51569

PM7_Dipole_Debye 8.07256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev 0.332

PM7_COSMO_Area_square_ang 689.63

PM7_COSMO_Volue_cubic_ang 962.24

PM7_Electron_Affinity_ev -0.332

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 1.97500697167756

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-4-acetoxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)OC(=O)C)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O

InChI 1/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3

InChI_3D 1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3/t21-,22+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,40+,41-,42-,43+/m1/s1

AuxInfo 1/0/N:36,37,35,41,42,39,38,40,1,5,7,6,8,13,12,10,9,11,43,14,18,19,4,2,21,27,17,16,20,15,22,24,25,26,23,28,29,3,34,32,30,33,31,53,45,48,49,50,51,52,44,46,55,47,56,54/E:(4,5)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;;s2;s5;s6;s7;s15s18;s8;s14;s21;;s23;s22;s23;s24;s25;s26;s2s9;s3s10s11s15;s13s16s17;s12s16s30;s17s20;s4;s18;s19;s30;s32;s33;s34;s34;s27;d3;d4;s14s28;s27s29;s21;s22;s24;s25;s26;s43;s3s29;s4s23;s20s28;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s48;s49;s50;s51;s52;s53;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;6.3715,14.4791,0;-.2153,7.0976,0;2.7832,6.5725,0;-.9675,11.6986,0;.8254,4.2636,0;1.7567,9.4351,0;.0409,11.5289,0;1.4011,10.3952,0;2.4338,7.5242,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;-1.619,10.9077,0;-1.265,9.952,0;1.8182,4.0831,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;2.4653,4.8522,0;7.3565,14.3066,0;-2.7545,12.2393,0;-1.2608,8.952,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;3.5882,3.51,0;3.9822,5.7249,0;1.6751,15.6594,0;1.1674,12.8507,0;6.0284,15.4184,0;0,2.0104,0;2.2649,13.0087,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;2.4988,11.7428,0;5.7295,13.7123,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;-.8003,12.1699,0;-1.4027,11.9449,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;.5329,11.6179,0;.0378,12.0289,0;1.8931,10.4848,0;1.3984,10.8952,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;-2.0503,10.6548,0;-1.757,9.8627,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;7.2702,13.8141,0;7.4427,14.7991,0;7.849,14.2203,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-1.7607,8.9499,0;-.7608,8.9541,0;-1.2586,8.452,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;1.0037,4.8598,0;1.9441,5.1999,0;1.644,4.5596,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;4.2315,5.2915,0;3.7328,6.1582,0;4.4156,5.9742,0;2.1452,15.8296,0;1.2049,15.4892,0;-1.9551,-1.2359,0;.9521,-1.8113,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;

Duplicates ChEBI192071

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192071.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192071.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192071.sdf

Formula	C₄₃H₆₈O₁₃
MW	793
InChIKey	SWZMTTVYUGMJST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	130
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.73
logP	3.3821
PSA	201.67
MR	205.039
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-608.30346
PM7_Total_Energy_ev	-10039.89172
PM7_Electronic_Energy_ev	-132866.51569
PM7_Dipole_Debye	8.07256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	0.332
PM7_COSMO_Area_square_ang	689.63
PM7_COSMO_Volue_cubic_ang	962.24
PM7_Electron_Affinity_ev	-0.332
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	1.97500697167756
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-acetoxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)OC(=O)C)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O
InChI	1/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3
InChI_3D	1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3/t21-,22+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,40+,41-,42-,43+/m1/s1
AuxInfo	1/0/N:36,37,35,41,42,39,38,40,1,5,7,6,8,13,12,10,9,11,43,14,18,19,4,2,21,27,17,16,20,15,22,24,25,26,23,28,29,3,34,32,30,33,31,53,45,48,49,50,51,52,44,46,55,47,56,54/E:(4,5)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;;s2;s5;s6;s7;s15s18;s8;s14;s21;;s23;s22;s23;s24;s25;s26;s2s9;s3s10s11s15;s13s16s17;s12s16s30;s17s20;s4;s18;s19;s30;s32;s33;s34;s34;s27;d3;d4;s14s28;s27s29;s21;s22;s24;s25;s26;s43;s3s29;s4s23;s20s28;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s48;s49;s50;s51;s52;s53;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;6.3715,14.4791,0;-.2153,7.0976,0;2.7832,6.5725,0;-.9675,11.6986,0;.8254,4.2636,0;1.7567,9.4351,0;.0409,11.5289,0;1.4011,10.3952,0;2.4338,7.5242,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;-1.619,10.9077,0;-1.265,9.952,0;1.8182,4.0831,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;2.4653,4.8522,0;7.3565,14.3066,0;-2.7545,12.2393,0;-1.2608,8.952,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;3.5882,3.51,0;3.9822,5.7249,0;1.6751,15.6594,0;1.1674,12.8507,0;6.0284,15.4184,0;0,2.0104,0;2.2649,13.0087,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;2.4988,11.7428,0;5.7295,13.7123,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;-.8003,12.1699,0;-1.4027,11.9449,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;.5329,11.6179,0;.0378,12.0289,0;1.8931,10.4848,0;1.3984,10.8952,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;-2.0503,10.6548,0;-1.757,9.8627,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;7.2702,13.8141,0;7.4427,14.7991,0;7.849,14.2203,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-1.7607,8.9499,0;-.7608,8.9541,0;-1.2586,8.452,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;1.0037,4.8598,0;1.9441,5.1999,0;1.644,4.5596,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;4.2315,5.2915,0;3.7328,6.1582,0;4.4156,5.9742,0;2.1452,15.8296,0;1.2049,15.4892,0;-1.9551,-1.2359,0;.9521,-1.8113,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;
Duplicates	ChEBI192071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192071.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192071.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192071.sdf