CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32898_t0 (10423)

Formula C₃₁H₃₈O₁₁

MW 586.63

InChIKey OVMSOCFBDVBLFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.77

logP 1.6526

PSA 165.89

MR 146.249

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.36664

PM7_Total_Energy_ev -7567.61273

PM7_Electronic_Energy_ev -87704.9977

PM7_Dipole_Debye 9.25185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 466.02

PM7_COSMO_Volue_cubic_ang 683.92

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 2.8274204117777284

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetoxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)O)C)OC(=O)C)(C(CC5C3(CO5)OC(=O)C)O)C

Canonical_SMILES CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C

InChI 1/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3

InChI_3D 1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

AuxInfo 1/0/N:26,27,28,29,30,31,1,2,3,4,5,14,13,15,8,11,12,6,17,20,19,7,16,18,9,21,10,22,23,25,24,34,35,37,38,32,33,39,36,41,40,42/E:(4,5)(8,9)(10,11)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;;;;;;s7s9;s8s13;;s14;s14;s18;s7;s9s18s20;s13s21s22;s15s18s19;s8;s11;s12;s22;s22;s23;d9;d10;d11;d12;s15s19;s17;s20;s24;s10s21;s11s16;s12s25;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s37;s38;s39;/rC:6.8851,-3.3706,0;6.8856,-2.3706,0;6.0216,-3.8752,0;6.0139,-1.87,0;5.1499,-3.3746,0;5.1417,-2.3695,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;.7217,3.8568,0;6.737,.4631,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;-.1632,4.3225,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;3.0742,3.3266,0;2.7592,-2,0;1.5675,4.3903,0;6.4794,1.4293,0;5.7182,-.1594,0;-.5953,-1.6456,0;5.4717,3.5692,0;2.1971,-1.691,0;3.6218,-.498,0;.7608,2.8576,0;6.029,-.2431,0;7.3187,-3.6196,0;7.3184,-2.1202,0;6.0235,-4.3752,0;6.0143,-1.37,0;4.7182,-3.6269,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.7656,2.8772,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;.0696,4.765,0;-.3961,3.8801,0;-.6057,4.5554,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-1.0876,-1.7334,0;5.3015,4.0394,0;1.843,-2.0441,0;

Duplicates ChEBI32898_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32898_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32898_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32898_t0.sdf

Formula	C₃₁H₃₈O₁₁
MW	586.63
InChIKey	OVMSOCFBDVBLFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.77
logP	1.6526
PSA	165.89
MR	146.249
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.36664
PM7_Total_Energy_ev	-7567.61273
PM7_Electronic_Energy_ev	-87704.9977
PM7_Dipole_Debye	9.25185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	466.02
PM7_COSMO_Volue_cubic_ang	683.92
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	2.8274204117777284
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetoxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)O)C)OC(=O)C)(C(CC5C3(CO5)OC(=O)C)O)C
Canonical_SMILES	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
InChI	1/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3
InChI_3D	1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
AuxInfo	1/0/N:26,27,28,29,30,31,1,2,3,4,5,14,13,15,8,11,12,6,17,20,19,7,16,18,9,21,10,22,23,25,24,34,35,37,38,32,33,39,36,41,40,42/E:(4,5)(8,9)(10,11)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;;;;;;s7s9;s8s13;;s14;s14;s18;s7;s9s18s20;s13s21s22;s15s18s19;s8;s11;s12;s22;s22;s23;d9;d10;d11;d12;s15s19;s17;s20;s24;s10s21;s11s16;s12s25;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s37;s38;s39;/rC:6.8851,-3.3706,0;6.8856,-2.3706,0;6.0216,-3.8752,0;6.0139,-1.87,0;5.1499,-3.3746,0;5.1417,-2.3695,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;.7217,3.8568,0;6.737,.4631,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;-.1632,4.3225,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;3.0742,3.3266,0;2.7592,-2,0;1.5675,4.3903,0;6.4794,1.4293,0;5.7182,-.1594,0;-.5953,-1.6456,0;5.4717,3.5692,0;2.1971,-1.691,0;3.6218,-.498,0;.7608,2.8576,0;6.029,-.2431,0;7.3187,-3.6196,0;7.3184,-2.1202,0;6.0235,-4.3752,0;6.0143,-1.37,0;4.7182,-3.6269,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.7656,2.8772,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;.0696,4.765,0;-.3961,3.8801,0;-.6057,4.5554,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-1.0876,-1.7334,0;5.3015,4.0394,0;1.843,-2.0441,0;
Duplicates	ChEBI32898_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32898_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32898_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32898_t0.sdf