CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15787_t1 (5176)

Formula C₂₆H₃₂O₉

MW 488.53

InChIKey RHJWALOEAIAAJP-AEVCNHFKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.578

PSA 143.5

MR 124.398

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.33944

PM7_Total_Energy_ev -6285.09332

PM7_Electronic_Energy_ev -62799.9543

PM7_Dipole_Debye 16.5574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.077

PM7_LUMO_Energy_ev 4.246

PM7_COSMO_Area_square_ang 416.45

PM7_COSMO_Volue_cubic_ang 571.16

PM7_Electron_Affinity_ev -4.246

PM7_Ionization_Energy_ev 3.077

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev 0.5845

PM7_Electronigativity_ev -0.5845

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 0.04665304520005462

OPENEYE_Name 2-[(3~{R},4~{R},5~{S})-4-[(1~{R},5~{R},6~{S},8~{a}~{R})-1-(3-furyl)-5,8~{a}-dimethyl-3-oxo-5,6,7,8-tetrahydro-1~{H}-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuran-3-yl]acetate

SMILES c1cocc1C2C3(C(=CC(=O)O2)C(C(CC3)C4(C(C(OC4CC(=O)[O-])(C)C)CC(=O)[O-])CO)C)C

Canonical_SMILES OC[C@@]1([C@H](CC(=O)O)OC([C@@H]1CC(=O)O)(C)C)[C@H]1CC[C@@]2(C(=CC(=O)O[C@H]2c2ccoc2)[C@@H]1C)C

InChI 1/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8-9,12,14,16,18-19,23,27H,5,7,10-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/fC26H32O9/q-2

InChI_3D 1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8-9,12,14,16,18-19,23,27H,5,7,10-11,13H2,1-4H3,(H,28,29)(H,30,31)/t14-,16+,18+,19+,23+,25-,26-/m1/s1

AuxInfo 1/1/N:20,22,23,21,11,1,12,2,10,24,25,3,26,6,4,14,5,15,16,8,9,7,13,19,17,18,35,28,33,29,34,27,30,31,32/E:(2,3)(28,29)(30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;d5s7;;s11;s4;s6s11;;;s5s12s13;s14s15s16;s15;s6;s17;s19;s19;s8s15;s9s16;s18;d7;d8;d9;s2s3;s7s13;s16s19;s8;s9;s26;s1;s2;s3;s6;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s35;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;-3.032,-4.4772,0;2.0926,-2.9434,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;;-1.1258,-2.4951,0;.3771,-1.8853,0;1.7374,1.0057,0;-.5954,-1.6456,0;-.4808,-3.2592,0;-.2561,-1.8391,0;2.604,.5067,0;-1.3093,-3.8192,0;.3391,-4.8053,0;-2.3389,-3.7565,0;2.1261,-1.9439,0;-2.1691,-.8802,0;4.3408,-.5059,0;-2.7544,-5.4379,0;2.9414,-3.4721,0;4.6243,3.1355,0;3.4774,1.0034,0;.4479,-2.8874,0;-4.0028,-4.2373,0;1.2103,-3.414,0;-3.0684,-.4429,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;1.1888,-.8814,0;2.6012,-1.0032,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;-.4925,.0863,0;-1.5202,-2.1877,0;.4457,-1.39,0;-.6393,-1.5179,0;.1272,-2.1602,0;-.5772,-2.2223,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;-1.5893,-3.4049,0;-1.0294,-4.2334,0;-1.7236,-4.0991,0;-.1027,-5.0395,0;.7808,-4.571,0;.5733,-5.247,0;-1.9785,-4.103,0;-2.6992,-3.4099,0;2.1429,-1.4442,0;2.6258,-1.9607,0;-1.9504,-.4306,0;-2.3878,-1.3299,0;-3.1038,.0559,0;

Duplicates ChEBI15787_t1;ChEBI57516_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t1.sdf

Formula	C₂₆H₃₂O₉
MW	488.53
InChIKey	RHJWALOEAIAAJP-AEVCNHFKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.578
PSA	143.5
MR	124.398
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.33944
PM7_Total_Energy_ev	-6285.09332
PM7_Electronic_Energy_ev	-62799.9543
PM7_Dipole_Debye	16.5574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.077
PM7_LUMO_Energy_ev	4.246
PM7_COSMO_Area_square_ang	416.45
PM7_COSMO_Volue_cubic_ang	571.16
PM7_Electron_Affinity_ev	-4.246
PM7_Ionization_Energy_ev	3.077
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	0.5845
PM7_Electronigativity_ev	-0.5845
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	0.04665304520005462
OPENEYE_Name	2-[(3~{R},4~{R},5~{S})-4-[(1~{R},5~{R},6~{S},8~{a}~{R})-1-(3-furyl)-5,8~{a}-dimethyl-3-oxo-5,6,7,8-tetrahydro-1~{H}-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuran-3-yl]acetate
SMILES	c1cocc1C2C3(C(=CC(=O)O2)C(C(CC3)C4(C(C(OC4CC(=O)[O-])(C)C)CC(=O)[O-])CO)C)C
Canonical_SMILES	OC[C@@]1([C@H](CC(=O)O)OC([C@@H]1CC(=O)O)(C)C)[C@H]1CC[C@@]2(C(=CC(=O)O[C@H]2c2ccoc2)[C@@H]1C)C
InChI	1/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8-9,12,14,16,18-19,23,27H,5,7,10-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/fC26H32O9/q-2
InChI_3D	1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8-9,12,14,16,18-19,23,27H,5,7,10-11,13H2,1-4H3,(H,28,29)(H,30,31)/t14-,16+,18+,19+,23+,25-,26-/m1/s1
AuxInfo	1/1/N:20,22,23,21,11,1,12,2,10,24,25,3,26,6,4,14,5,15,16,8,9,7,13,19,17,18,35,28,33,29,34,27,30,31,32/E:(2,3)(28,29)(30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;d5s7;;s11;s4;s6s11;;;s5s12s13;s14s15s16;s15;s6;s17;s19;s19;s8s15;s9s16;s18;d7;d8;d9;s2s3;s7s13;s16s19;s8;s9;s26;s1;s2;s3;s6;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s35;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;-3.032,-4.4772,0;2.0926,-2.9434,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;;-1.1258,-2.4951,0;.3771,-1.8853,0;1.7374,1.0057,0;-.5954,-1.6456,0;-.4808,-3.2592,0;-.2561,-1.8391,0;2.604,.5067,0;-1.3093,-3.8192,0;.3391,-4.8053,0;-2.3389,-3.7565,0;2.1261,-1.9439,0;-2.1691,-.8802,0;4.3408,-.5059,0;-2.7544,-5.4379,0;2.9414,-3.4721,0;4.6243,3.1355,0;3.4774,1.0034,0;.4479,-2.8874,0;-4.0028,-4.2373,0;1.2103,-3.414,0;-3.0684,-.4429,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;1.1888,-.8814,0;2.6012,-1.0032,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;-.4925,.0863,0;-1.5202,-2.1877,0;.4457,-1.39,0;-.6393,-1.5179,0;.1272,-2.1602,0;-.5772,-2.2223,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;-1.5893,-3.4049,0;-1.0294,-4.2334,0;-1.7236,-4.0991,0;-.1027,-5.0395,0;.7808,-4.571,0;.5733,-5.247,0;-1.9785,-4.103,0;-2.6992,-3.4099,0;2.1429,-1.4442,0;2.6258,-1.9607,0;-1.9504,-.4306,0;-2.3878,-1.3299,0;-3.1038,.0559,0;
Duplicates	ChEBI15787_t1;ChEBI57516_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t1.sdf