CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190094_s0 (104190)

Formula C₂₈H₃₆O₆

MW 468.59

InChIKey YIEIZLQDUWWSED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.1413

PSA 85.97

MR 127.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.94748

PM7_Total_Energy_ev -5696.01398

PM7_Electronic_Energy_ev -58789.59685

PM7_Dipole_Debye 5.85168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 427.63

PM7_COSMO_Volue_cubic_ang 576.44

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 2.5185101608806097

OPENEYE_Name [(1~{R},4~{b}~{S},5~{R},6~{a}~{S},8~{R},10~{a}~{S},10~{b}~{R},12~{a}~{R})-1-(3-furyl)-8-hydroxy-4~{b},7,7,10~{a},12~{a}-pentamethyl-3-oxo-1,5,6,6~{a},8,10~{b},11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate

SMILES c1cocc1C2C3(C(=CC(=O)O2)C4(C(CC3)C5(C=CC(C(C5CC4OC(=O)C)(C)C)O)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2([C@@H]2[C@@]1(C)C1=CC(=O)O[C@H]([C@@]1(CC2)C)c1ccoc1)C

InChI 1/C28H36O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,21-22,24,30H,7,10,13H2,1-6H3

InChI_3D 1S/C28H36O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,21-22,24,30H,7,10,13H2,1-6H3/t18-,19-,21-,22-,24+,26-,27-,28+/m1/s1

AuxInfo 1/0/N:23,27,28,24,25,26,11,6,1,12,7,2,13,5,3,10,4,16,17,8,15,18,9,14,22,19,20,21,30,33,29,31,34,32/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d6;d5;s5;;;s11;;s4;s6;s11;s13;s13;s7s16s17;s8s12s14;s8s16s18;s15s17;s10;s19;s20;s21;s22;s22;d9;d10;s2s3;s9s14;s15;s10s18;s1;s2;s3;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:5.6083,4.7923,0;6.4525,5.3281,0;6.8595,3.7602,0;5.8598,3.8229,0;5.2358,1.0428,0;.0014,1.016,0;.8755,1.5228,0;4.3646,1.54,0;6.1038,1.5495,0;5.1434,-.5706,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6335,-.4996,0;5.2235,3.0515,0;;2.6265,1.5291,0;1.755,.0051,0;3.5115,.0098,0;1.7541,1.0205,0;4.3609,2.5455,0;3.5013,1.0306,0;.8777,-.5071,0;4.8083,-1.5128,0;2.6214,.5227,0;5.2296,2.0501,0;3.4937,2.0306,0;2.0068,-1.8441,0;-.2453,-1.8493,0;6.9731,1.0552,0;6.1269,-.3897,0;7.2272,4.6951,0;6.0953,2.5587,0;-.9846,.1747,0;4.495,.1907,0;5.1431,4.9757,0;6.4824,5.8272,0;7.1279,3.3384,0;5.2382,.5428,0;-.4317,1.2659,0;.874,2.0228,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;-.1713,-.4697,0;2.1918,1.7762,0;1.3213,.2539,0;3.6847,-.4592,0;5.2794,-1.6803,0;4.3372,-1.3452,0;4.6408,-1.9839,0;2.8703,.9564,0;3.055,.2738,0;2.3725,.0891,0;4.9819,1.6158,0;5.4773,2.4844,0;5.6639,1.8024,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;.1382,-2.1701,0;-.5661,-2.2327,0;-.6288,-1.5284,0;-1.3064,-.208,0;

Duplicates ChEBI190094_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190094_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190094_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190094_s0.sdf

Formula	C₂₈H₃₆O₆
MW	468.59
InChIKey	YIEIZLQDUWWSED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.1413
PSA	85.97
MR	127.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.94748
PM7_Total_Energy_ev	-5696.01398
PM7_Electronic_Energy_ev	-58789.59685
PM7_Dipole_Debye	5.85168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	427.63
PM7_COSMO_Volue_cubic_ang	576.44
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	2.5185101608806097
OPENEYE_Name	[(1~{R},4~{b}~{S},5~{R},6~{a}~{S},8~{R},10~{a}~{S},10~{b}~{R},12~{a}~{R})-1-(3-furyl)-8-hydroxy-4~{b},7,7,10~{a},12~{a}-pentamethyl-3-oxo-1,5,6,6~{a},8,10~{b},11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
SMILES	c1cocc1C2C3(C(=CC(=O)O2)C4(C(CC3)C5(C=CC(C(C5CC4OC(=O)C)(C)C)O)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2([C@@H]2[C@@]1(C)C1=CC(=O)O[C@H]([C@@]1(CC2)C)c1ccoc1)C
InChI	1/C28H36O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,21-22,24,30H,7,10,13H2,1-6H3
InChI_3D	1S/C28H36O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,21-22,24,30H,7,10,13H2,1-6H3/t18-,19-,21-,22-,24+,26-,27-,28+/m1/s1
AuxInfo	1/0/N:23,27,28,24,25,26,11,6,1,12,7,2,13,5,3,10,4,16,17,8,15,18,9,14,22,19,20,21,30,33,29,31,34,32/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d6;d5;s5;;;s11;;s4;s6;s11;s13;s13;s7s16s17;s8s12s14;s8s16s18;s15s17;s10;s19;s20;s21;s22;s22;d9;d10;s2s3;s9s14;s15;s10s18;s1;s2;s3;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:5.6083,4.7923,0;6.4525,5.3281,0;6.8595,3.7602,0;5.8598,3.8229,0;5.2358,1.0428,0;.0014,1.016,0;.8755,1.5228,0;4.3646,1.54,0;6.1038,1.5495,0;5.1434,-.5706,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6335,-.4996,0;5.2235,3.0515,0;;2.6265,1.5291,0;1.755,.0051,0;3.5115,.0098,0;1.7541,1.0205,0;4.3609,2.5455,0;3.5013,1.0306,0;.8777,-.5071,0;4.8083,-1.5128,0;2.6214,.5227,0;5.2296,2.0501,0;3.4937,2.0306,0;2.0068,-1.8441,0;-.2453,-1.8493,0;6.9731,1.0552,0;6.1269,-.3897,0;7.2272,4.6951,0;6.0953,2.5587,0;-.9846,.1747,0;4.495,.1907,0;5.1431,4.9757,0;6.4824,5.8272,0;7.1279,3.3384,0;5.2382,.5428,0;-.4317,1.2659,0;.874,2.0228,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;-.1713,-.4697,0;2.1918,1.7762,0;1.3213,.2539,0;3.6847,-.4592,0;5.2794,-1.6803,0;4.3372,-1.3452,0;4.6408,-1.9839,0;2.8703,.9564,0;3.055,.2738,0;2.3725,.0891,0;4.9819,1.6158,0;5.4773,2.4844,0;5.6639,1.8024,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;.1382,-2.1701,0;-.5661,-2.2327,0;-.6288,-1.5284,0;-1.3064,-.208,0;
Duplicates	ChEBI190094_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190094_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190094_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190094_s0.sdf