CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37780 (12160)

Formula C₃₉H₆₀O₁₁

MW 704.9

InChIKey DEEGQLBLXWGMCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 117

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.2

logP 4.263

PSA 150.21

MR 181.846

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.77256

PM7_Total_Energy_ev -8849.97927

PM7_Electronic_Energy_ev -109140.4142

PM7_Dipole_Debye 5.56924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev 1.029

PM7_COSMO_Area_square_ang 622.22

PM7_COSMO_Volue_cubic_ang 866.14

PM7_Electron_Affinity_ev -1.029

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 10.695

PM7_Global_Hardness_ev 5.3475

PM7_Global_Softness_ev 0.18700327255726976

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.336875

PM7_Electrophilicity_ev 1.743753366058906

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S})-2-[[(1~{S},2~{R},3~{S},4~{R},7~{R},9~{S},12~{R},14~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-22-(1-acetoxy-1-methyl-ethyl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl] acetate

SMILES C(=O)(C)OC1C(C(COC1OC2CCC34CC35CCC6(C7C(CC8C(OC7(O8)C(C6(C5CCC4C2(C)C)C)O)C(C)(C)OC(=O)C)C)C)O)O

Canonical_SMILES CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(OC(=O)C)(C)C)C

InChI 1/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3

InChI_3D 1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

AuxInfo 1/0/N:32,30,31,35,36,37,38,33,34,4,3,5,6,8,7,9,11,10,15,1,2,18,16,13,12,17,19,20,14,22,23,21,28,39,26,27,25,24,29,40,41,45,46,47,42,48,50,49,43,44/E:(4,5)(6,7)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;;s3;s4;;s9s14;s9;s5;s11;s18;s19;;s16;s20;s7s10s12;s6s10s13s24;s8s14;s12s21s26;s13s17;s14s21;s1;s2;s15;s26;s27;s28;s28;;;s22s37s38;d1;d2;s11s23;s16s29;s22s29;s18;s19;s21;s1s20;s2s39;s17s23;s3;s3;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;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s45;s46;s47;/rC:2.4945,-.0965,0;11.0607,8.4896,0;6.0906,12.1189,0;6.0248,13.1168,0;2.423,2.876,0;3.291,3.3726,0;5.0269,4.3657,0;5.8949,4.8623,0;8.2297,7.2268,0;4.159,3.8692,0;-.8675,1.5027,0;5.2594,11.563,0;5.1277,13.5587,0;6.6446,6.5285,0;7.6387,6.4201,0;7.8266,8.1419,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;6.1108,9.9464,0;7.7607,9.1398,0;.8675,1.5027,0;4.1629,4.8691,0;3.2949,4.3726,0;5.8989,5.8623,0;5.3252,10.5652,0;5.0619,14.5565,0;5.7651,9.0081,0;3.4795,.0762,0;12.0585,8.5554,0;7.3593,5.4599,0;5.0309,5.3657,0;4.494,10.0093,0;5.3413,15.5167,0;6.8015,14.3667,0;9.5728,8.2571,0;9.4411,10.2528,0;9.5069,9.255,0;2.1516,-1.0358,0;10.6188,7.5925,0;0,2.0104,0;6.2311,8.1233,0;6.7629,9.0739,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.644,10.7924,0;1.8525,.6702,0;10.5048,9.3208,0;1.2132,2.441,0;6.5762,12.238,0;6.2922,11.6614,0;6.1645,13.5969,0;6.5218,13.0626,0;2.7429,2.4917,0;2.1001,2.4942,0;3.7837,3.4575,0;3.4601,2.9021,0;5.3468,3.9815,0;4.704,3.984,0;6.3877,4.9472,0;6.0641,4.3918,0;8.6453,7.5048,0;8.5756,6.8658,0;4.651,3.7804,0;3.9861,3.4,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.8108,11.784,0;5.1606,13.0598,0;6.4431,6.9861,0;8.0873,6.1991,0;8.3122,8.261,0;1.0669,3.4681,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;6.5593,9.7255,0;7.7278,9.6387,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;12.0914,8.0565,0;12.0256,9.0543,0;12.5574,8.5883,0;7.8394,5.3202,0;6.8792,5.5996,0;7.2196,4.9798,0;5.2792,4.9317,0;4.7826,5.7997,0;4.5969,5.1174,0;4.7719,9.5936,0;4.216,10.4249,0;4.0783,9.7313,0;4.8612,15.6564,0;5.8214,15.377,0;5.481,15.9968,0;6.8558,14.8638,0;6.7473,13.8697,0;7.2986,14.3125,0;9.0738,8.2242,0;10.0717,8.29,0;9.6057,7.7582,0;9.94,10.2857,0;8.9422,10.2199,0;9.4082,10.7517,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.1436,10.773,0;

Duplicates ChEBI37780

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37780.sdf

Formula	C₃₉H₆₀O₁₁
MW	704.9
InChIKey	DEEGQLBLXWGMCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	117
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.2
logP	4.263
PSA	150.21
MR	181.846
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.77256
PM7_Total_Energy_ev	-8849.97927
PM7_Electronic_Energy_ev	-109140.4142
PM7_Dipole_Debye	5.56924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	1.029
PM7_COSMO_Area_square_ang	622.22
PM7_COSMO_Volue_cubic_ang	866.14
PM7_Electron_Affinity_ev	-1.029
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	10.695
PM7_Global_Hardness_ev	5.3475
PM7_Global_Softness_ev	0.18700327255726976
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.336875
PM7_Electrophilicity_ev	1.743753366058906
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-2-[[(1~{S},2~{R},3~{S},4~{R},7~{R},9~{S},12~{R},14~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-22-(1-acetoxy-1-methyl-ethyl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl] acetate
SMILES	C(=O)(C)OC1C(C(COC1OC2CCC34CC35CCC6(C7C(CC8C(OC7(O8)C(C6(C5CCC4C2(C)C)C)O)C(C)(C)OC(=O)C)C)C)O)O
Canonical_SMILES	CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(OC(=O)C)(C)C)C
InChI	1/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3
InChI_3D	1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1
AuxInfo	1/0/N:32,30,31,35,36,37,38,33,34,4,3,5,6,8,7,9,11,10,15,1,2,18,16,13,12,17,19,20,14,22,23,21,28,39,26,27,25,24,29,40,41,45,46,47,42,48,50,49,43,44/E:(4,5)(6,7)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;;s3;s4;;s9s14;s9;s5;s11;s18;s19;;s16;s20;s7s10s12;s6s10s13s24;s8s14;s12s21s26;s13s17;s14s21;s1;s2;s15;s26;s27;s28;s28;;;s22s37s38;d1;d2;s11s23;s16s29;s22s29;s18;s19;s21;s1s20;s2s39;s17s23;s3;s3;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;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s45;s46;s47;/rC:2.4945,-.0965,0;11.0607,8.4896,0;6.0906,12.1189,0;6.0248,13.1168,0;2.423,2.876,0;3.291,3.3726,0;5.0269,4.3657,0;5.8949,4.8623,0;8.2297,7.2268,0;4.159,3.8692,0;-.8675,1.5027,0;5.2594,11.563,0;5.1277,13.5587,0;6.6446,6.5285,0;7.6387,6.4201,0;7.8266,8.1419,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;6.1108,9.9464,0;7.7607,9.1398,0;.8675,1.5027,0;4.1629,4.8691,0;3.2949,4.3726,0;5.8989,5.8623,0;5.3252,10.5652,0;5.0619,14.5565,0;5.7651,9.0081,0;3.4795,.0762,0;12.0585,8.5554,0;7.3593,5.4599,0;5.0309,5.3657,0;4.494,10.0093,0;5.3413,15.5167,0;6.8015,14.3667,0;9.5728,8.2571,0;9.4411,10.2528,0;9.5069,9.255,0;2.1516,-1.0358,0;10.6188,7.5925,0;0,2.0104,0;6.2311,8.1233,0;6.7629,9.0739,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.644,10.7924,0;1.8525,.6702,0;10.5048,9.3208,0;1.2132,2.441,0;6.5762,12.238,0;6.2922,11.6614,0;6.1645,13.5969,0;6.5218,13.0626,0;2.7429,2.4917,0;2.1001,2.4942,0;3.7837,3.4575,0;3.4601,2.9021,0;5.3468,3.9815,0;4.704,3.984,0;6.3877,4.9472,0;6.0641,4.3918,0;8.6453,7.5048,0;8.5756,6.8658,0;4.651,3.7804,0;3.9861,3.4,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.8108,11.784,0;5.1606,13.0598,0;6.4431,6.9861,0;8.0873,6.1991,0;8.3122,8.261,0;1.0669,3.4681,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;6.5593,9.7255,0;7.7278,9.6387,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;12.0914,8.0565,0;12.0256,9.0543,0;12.5574,8.5883,0;7.8394,5.3202,0;6.8792,5.5996,0;7.2196,4.9798,0;5.2792,4.9317,0;4.7826,5.7997,0;4.5969,5.1174,0;4.7719,9.5936,0;4.216,10.4249,0;4.0783,9.7313,0;4.8612,15.6564,0;5.8214,15.377,0;5.481,15.9968,0;6.8558,14.8638,0;6.7473,13.8697,0;7.2986,14.3125,0;9.0738,8.2242,0;10.0717,8.29,0;9.6057,7.7582,0;9.94,10.2857,0;8.9422,10.2199,0;9.4082,10.7517,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.1436,10.773,0;
Duplicates	ChEBI37780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37780.sdf