CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193551_t1 (106883)

Formula C₃₃H₄₀O₁₂

MW 628.67

InChIKey LXAIAVHMGGESLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.6

logP 2.4285

PSA 171.96

MR 155.986

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.55484

PM7_Total_Energy_ev -8135.30723

PM7_Electronic_Energy_ev -97817.24717

PM7_Dipole_Debye 6.02881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 491.89

PM7_COSMO_Volue_cubic_ang 725.08

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.9790221112279474

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

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)O)C)OC(=O)C)(C(CC5C3(CO5)OC(=O)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)C(=C1[C@@H](C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)O)OC(=O)C)OC(=O)C

InChI 1/C33H40O12/c1-16-21(37)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,27(38)25(43-18(3)35)24(16)30(33,5)6)22(42-17(2)34)13-23-32(26,15-41-23)45-19(4)36/h8-12,16,21-23,26,28,37,40H,13-15H2,1-7H3

InChI_3D 1S/C33H40O12/c1-16-21(37)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,27(38)25(43-18(3)35)24(16)30(33,5)6)22(42-17(2)34)13-23-32(26,15-41-23)45-19(4)36/h8-12,16,21-23,26,28,37,40H,13-15H2,1-7H3/b25-24+/t16-,21-,22-,23+,26-,28-,31+,32-,33+/m0/s1

AuxInfo 1/0/N:27,29,28,30,31,32,33,1,2,3,4,5,15,14,16,8,12,11,13,6,18,21,20,7,17,19,9,22,10,23,24,26,25,37,36,38,40,34,35,41,39,44,43,42,45/E:(5,6)(9,10)(11,12)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;;;;;;;w7s9;s8s14;;s15;s15;s19;s7;s9s19s21;s14s22s23;s16s19s20;s8;s11;s12;s13;s23;s23;s24;d9;d10;d11;d12;d13;s16s20;s18;s25;s10s22;s11s17;s12s21;s13s26;s1;s2;s3;s4;s5;s8;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s40;s41;/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;.2412,3.4054,0;5.1314,4.5095,0;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;-1.7228,.7046,0;-.1684,4.3177,0;5.7756,5.2744,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;3.6464,3.4683,0;3.0742,3.3266,0;2.7592,-2,0;-.344,2.5946,0;4.1469,4.685,0;6.4794,1.4293,0;5.7182,-.1594,0;-.5953,-1.6456,0;2.1971,-1.691,0;3.6218,-.498,0;1.2361,3.3041,0;5.4717,3.5692,0;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;-.1729,1.4811,0;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;-.4925,.0863,0;3.9035,.9701,0;4.782,.9669,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.6245,4.1129,0;.2877,4.5225,0;-.3732,4.7738,0;5.3931,5.5965,0;6.158,4.9523,0;6.0977,5.6569,0;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;3.1491,3.5197,0;4.1438,3.4169,0;3.6979,3.9657,0;-1.0876,-1.7334,0;1.843,-2.0441,0;

Duplicates ChEBI193551_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193551_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193551_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193551_t1.sdf

Formula	C₃₃H₄₀O₁₂
MW	628.67
InChIKey	LXAIAVHMGGESLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.6
logP	2.4285
PSA	171.96
MR	155.986
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.55484
PM7_Total_Energy_ev	-8135.30723
PM7_Electronic_Energy_ev	-97817.24717
PM7_Dipole_Debye	6.02881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	491.89
PM7_COSMO_Volue_cubic_ang	725.08
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.9790221112279474
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4,9,12-triacetoxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)O)C)OC(=O)C)(C(CC5C3(CO5)OC(=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)C(=C1[C@@H](C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)O)OC(=O)C)OC(=O)C
InChI	1/C33H40O12/c1-16-21(37)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,27(38)25(43-18(3)35)24(16)30(33,5)6)22(42-17(2)34)13-23-32(26,15-41-23)45-19(4)36/h8-12,16,21-23,26,28,37,40H,13-15H2,1-7H3
InChI_3D	1S/C33H40O12/c1-16-21(37)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,27(38)25(43-18(3)35)24(16)30(33,5)6)22(42-17(2)34)13-23-32(26,15-41-23)45-19(4)36/h8-12,16,21-23,26,28,37,40H,13-15H2,1-7H3/b25-24+/t16-,21-,22-,23+,26-,28-,31+,32-,33+/m0/s1
AuxInfo	1/0/N:27,29,28,30,31,32,33,1,2,3,4,5,15,14,16,8,12,11,13,6,18,21,20,7,17,19,9,22,10,23,24,26,25,37,36,38,40,34,35,41,39,44,43,42,45/E:(5,6)(9,10)(11,12)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;;;;;;;w7s9;s8s14;;s15;s15;s19;s7;s9s19s21;s14s22s23;s16s19s20;s8;s11;s12;s13;s23;s23;s24;d9;d10;d11;d12;d13;s16s20;s18;s25;s10s22;s11s17;s12s21;s13s26;s1;s2;s3;s4;s5;s8;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s40;s41;/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;.2412,3.4054,0;5.1314,4.5095,0;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;-1.7228,.7046,0;-.1684,4.3177,0;5.7756,5.2744,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;3.6464,3.4683,0;3.0742,3.3266,0;2.7592,-2,0;-.344,2.5946,0;4.1469,4.685,0;6.4794,1.4293,0;5.7182,-.1594,0;-.5953,-1.6456,0;2.1971,-1.691,0;3.6218,-.498,0;1.2361,3.3041,0;5.4717,3.5692,0;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;-.1729,1.4811,0;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;-.4925,.0863,0;3.9035,.9701,0;4.782,.9669,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.6245,4.1129,0;.2877,4.5225,0;-.3732,4.7738,0;5.3931,5.5965,0;6.158,4.9523,0;6.0977,5.6569,0;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;3.1491,3.5197,0;4.1438,3.4169,0;3.6979,3.9657,0;-1.0876,-1.7334,0;1.843,-2.0441,0;
Duplicates	ChEBI193551_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193551_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193551_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193551_t1.sdf