CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9388 (4262)

Formula C₃₆H₄₆O₁₄

MW 702.75

InChIKey PTTJLTMUKRRHAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 18

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.5

logP 1.4126

PSA 201.56

MR 169.186

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.58164

PM7_Total_Energy_ev -9177.06999

PM7_Electronic_Energy_ev -116665.37789

PM7_Dipole_Debye 4.73852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 529.33

PM7_COSMO_Volue_cubic_ang 811.96

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.4733829367114577

OPENEYE_Name [(1~{S},2~{S},3~{R},5~{S},7~{S},9~{S},10~{R},11~{R},12~{S},13~{S},14~{R},15~{R},16~{S},17~{S},22~{S},23~{S},24~{R},25~{R})-10,14,25-triacetoxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-13-yl] acetate

SMILES C1=C2C(C3C(C1C)C4(C(C3OC(=O)C)C5C(C(=O)C6CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)(C(C(=O)O2)(C)O)C

Canonical_SMILES CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)[C@H]2[C@@]([C@H]1OC(=O)C)(C)[C@H]1[C@H](C)C=C3[C@]([C@@H]1[C@@H]2OC(=O)C)(C)[C@](C)(O)C(=O)O3

InChI 1/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3

InChI_3D 1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1

AuxInfo 1/0/N:32,28,29,30,31,35,36,33,34,1,9,10,5,6,7,8,11,18,2,14,13,16,17,15,3,12,19,20,21,22,23,4,26,27,24,25,39,40,41,42,37,45,38,46,47,48,49,50,44,43/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1;s3s9;s3;s10;s12;s13;s14;s14;s9;s18;s15s16;s17;s19;s21;s2s15;s4s24;s11s17s22;s13s16s23;s5;s6;s7;s8;s10;s24;s25;s26;s27;d3;d4;d5;d6;d7;d8;s2s4;s18s19;s12;s25;s5s20;s6s21;s7s22;s8s23;s1;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s45;s46;/rC:;-.5,.866,0;4.5143,3.8765,0;-1.5827,2.0685,0;.9646,4.0575,0;5.7575,.1336,0;8.004,.3253,0;3.8274,-1.8635,0;6.2369,3.6954,0;1,0,0;5.3233,3.2887,0;3.6008,3.4697,0;1.5,.866,0;3.4962,2.4752,0;1,1.7321,0;2.5827,2.0685,0;4.3052,1.8874,0;7.0459,3.1076,0;6.9413,2.1131,0;1.6691,2.4752,0;4.2007,.8929,0;6.0278,1.7064,0;3.2872,.4861,0;0,1.7321,0;-.6691,2.4752,0;5.2188,2.2941,0;2.4781,1.0739,0;.1556,4.6453,0;5.3191,-.7652,0;8.5631,-.5037,0;4.3866,-2.6925,0;1.9397,-.342,0;-.875,.2165,0;-1.5441,3.9907,0;4.4098,2.8819,0;3.3917,1.4807,0;4.6188,4.871,0;-2.4487,2.5685,0;1.8782,4.4642,0;6.755,.2034,0;8.4423,1.2241,0;2.8298,-1.9332,0;-1.4781,1.0739,0;7.8549,2.5198,0;2.6032,3.4,0;.1399,3.063,0;.8601,3.063,0;5.1983,.9626,0;7.0064,.2555,0;4.2657,-.9647,0;-.25,-.433,0;5.9573,4.1099,0;6.5965,4.0427,0;.9132,-.4924,0;5.7278,2.9948,0;3.4798,3.9549,0;1,.866,0;3.0917,2.7691,0;.7966,2.1888,0;2.1497,1.8185,0;4.7097,1.5935,0;7.3398,3.5121,0;6.5368,2.407,0;1.9191,2.9082,0;4.3217,.4077,0;5.6681,1.359,0;2.9275,.1388,0;-.1383,4.2408,0;-.2489,4.9392,0;.4495,5.0498,0;4.8697,-.546,0;5.7685,-.9844,0;5.0999,-1.2146,0;8.9777,-.2241,0;8.1486,-.7833,0;8.8427,-.9183,0;4.8011,-2.4129,0;3.972,-2.9721,0;4.6662,-3.107,0;2.1107,.1278,0;1.7687,-.8119,0;2.4095,-.513,0;-1.308,.4665,0;-1.125,-.2165,0;-.442,-.0335,0;-1.9771,3.7407,0;-1.7941,4.4238,0;-1.1111,4.2407,0;4.1159,2.4774,0;4.7037,3.2864,0;4.0053,3.1758,0;3.1883,1.9374,0;3.5951,1.0239,0;3.8485,1.684,0;2.3236,3.8145,0;.0876,3.5602,0;

Duplicates ChEBI9388

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9388.sdf

Formula	C₃₆H₄₆O₁₄
MW	702.75
InChIKey	PTTJLTMUKRRHAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	18
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.5
logP	1.4126
PSA	201.56
MR	169.186
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.58164
PM7_Total_Energy_ev	-9177.06999
PM7_Electronic_Energy_ev	-116665.37789
PM7_Dipole_Debye	4.73852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	529.33
PM7_COSMO_Volue_cubic_ang	811.96
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.4733829367114577
OPENEYE_Name	[(1~{S},2~{S},3~{R},5~{S},7~{S},9~{S},10~{R},11~{R},12~{S},13~{S},14~{R},15~{R},16~{S},17~{S},22~{S},23~{S},24~{R},25~{R})-10,14,25-triacetoxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-13-yl] acetate
SMILES	C1=C2C(C3C(C1C)C4(C(C3OC(=O)C)C5C(C(=O)C6CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)(C(C(=O)O2)(C)O)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)[C@H]2[C@@]([C@H]1OC(=O)C)(C)[C@H]1[C@H](C)C=C3[C@]([C@@H]1[C@@H]2OC(=O)C)(C)[C@](C)(O)C(=O)O3
InChI	1/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3
InChI_3D	1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1
AuxInfo	1/0/N:32,28,29,30,31,35,36,33,34,1,9,10,5,6,7,8,11,18,2,14,13,16,17,15,3,12,19,20,21,22,23,4,26,27,24,25,39,40,41,42,37,45,38,46,47,48,49,50,44,43/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1;s3s9;s3;s10;s12;s13;s14;s14;s9;s18;s15s16;s17;s19;s21;s2s15;s4s24;s11s17s22;s13s16s23;s5;s6;s7;s8;s10;s24;s25;s26;s27;d3;d4;d5;d6;d7;d8;s2s4;s18s19;s12;s25;s5s20;s6s21;s7s22;s8s23;s1;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s45;s46;/rC:;-.5,.866,0;4.5143,3.8765,0;-1.5827,2.0685,0;.9646,4.0575,0;5.7575,.1336,0;8.004,.3253,0;3.8274,-1.8635,0;6.2369,3.6954,0;1,0,0;5.3233,3.2887,0;3.6008,3.4697,0;1.5,.866,0;3.4962,2.4752,0;1,1.7321,0;2.5827,2.0685,0;4.3052,1.8874,0;7.0459,3.1076,0;6.9413,2.1131,0;1.6691,2.4752,0;4.2007,.8929,0;6.0278,1.7064,0;3.2872,.4861,0;0,1.7321,0;-.6691,2.4752,0;5.2188,2.2941,0;2.4781,1.0739,0;.1556,4.6453,0;5.3191,-.7652,0;8.5631,-.5037,0;4.3866,-2.6925,0;1.9397,-.342,0;-.875,.2165,0;-1.5441,3.9907,0;4.4098,2.8819,0;3.3917,1.4807,0;4.6188,4.871,0;-2.4487,2.5685,0;1.8782,4.4642,0;6.755,.2034,0;8.4423,1.2241,0;2.8298,-1.9332,0;-1.4781,1.0739,0;7.8549,2.5198,0;2.6032,3.4,0;.1399,3.063,0;.8601,3.063,0;5.1983,.9626,0;7.0064,.2555,0;4.2657,-.9647,0;-.25,-.433,0;5.9573,4.1099,0;6.5965,4.0427,0;.9132,-.4924,0;5.7278,2.9948,0;3.4798,3.9549,0;1,.866,0;3.0917,2.7691,0;.7966,2.1888,0;2.1497,1.8185,0;4.7097,1.5935,0;7.3398,3.5121,0;6.5368,2.407,0;1.9191,2.9082,0;4.3217,.4077,0;5.6681,1.359,0;2.9275,.1388,0;-.1383,4.2408,0;-.2489,4.9392,0;.4495,5.0498,0;4.8697,-.546,0;5.7685,-.9844,0;5.0999,-1.2146,0;8.9777,-.2241,0;8.1486,-.7833,0;8.8427,-.9183,0;4.8011,-2.4129,0;3.972,-2.9721,0;4.6662,-3.107,0;2.1107,.1278,0;1.7687,-.8119,0;2.4095,-.513,0;-1.308,.4665,0;-1.125,-.2165,0;-.442,-.0335,0;-1.9771,3.7407,0;-1.7941,4.4238,0;-1.1111,4.2407,0;4.1159,2.4774,0;4.7037,3.2864,0;4.0053,3.1758,0;3.1883,1.9374,0;3.5951,1.0239,0;3.8485,1.684,0;2.3236,3.8145,0;.0876,3.5602,0;
Duplicates	ChEBI9388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9388.sdf