CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15787_t0 (5175)

Formula C₂₆H₃₄O₉

MW 490.55

InChIKey BQKCYOXFBVKBDA-XYULLFFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 3.7221

PSA 143.5

MR 124.398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.82871

PM7_Total_Energy_ev -6310.38897

PM7_Electronic_Energy_ev -64318.8787

PM7_Dipole_Debye 6.18995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 421.08

PM7_COSMO_Volue_cubic_ang 585.03

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 9.708

PM7_Global_Hardness_ev 4.854

PM7_Global_Softness_ev 0.20601565718994644

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.2135

PM7_Electrophilicity_ev 2.224413782447466

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

SMILES c1cocc1C2C3(C(=C(C(CC3)C4(C(C(OC4CC(=O)O)(C)C)CC(=O)O)CO)C)CC(=O)O2)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(=C1C)CC(=O)O[C@H]2c1ccoc1)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/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/f/h28,30H

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/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/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:20,22,23,21,11,1,12,2,10,24,25,3,26,6,4,14,5,15,16,8,9,7,13,19,17,18,35,33,28,34,29,27,30,31,32/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;;s5s7;;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;s10;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;s33;s34;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;-4.9336,2.2133,0;-1.4079,-3.4201,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;;-2.652,.678,0;-1.7918,-.697,0;1.7374,1.0057,0;-1.7237,.3022,0;-3.2933,-.0893,0;.8671,-2.2478,0;2.604,.5067,0;-3.9879,.6301,0;-4.6745,-1.1638,0;-4.1039,1.655,0;-1.5475,-2.4299,0;-1.2416,1.9845,0;4.3408,-.5059,0;-4.8649,3.2109,0;-2.1957,-4.0361,0;4.6243,3.1355,0;3.4774,1.0034,0;-2.7666,-.9398,0;-5.8319,1.7739,0;-.4806,-3.7943,0;-.9661,2.9458,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;2.9228,-.8872,0;2.2803,-.8855,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;-.1701,-.4702,0;-2.4174,1.1195,0;-1.2921,-.679,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;-3.6282,.9774,0;-4.3476,.2828,0;-4.3352,.9898,0;-4.9815,-.7692,0;-4.3675,-1.5585,0;-5.0692,-1.4708,0;-4.3831,1.2401,0;-3.8248,2.0698,0;-2.0426,-2.4997,0;-1.0524,-2.3601,0;-1.7223,2.1223,0;-.761,1.8468,0;-6.2467,2.053,0;-.4108,-4.2894,0;-1.3135,3.3054,0;

Duplicates ChEBI15787_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t0.sdf

Formula	C₂₆H₃₄O₉
MW	490.55
InChIKey	BQKCYOXFBVKBDA-XYULLFFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	3.7221
PSA	143.5
MR	124.398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.82871
PM7_Total_Energy_ev	-6310.38897
PM7_Electronic_Energy_ev	-64318.8787
PM7_Dipole_Debye	6.18995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	421.08
PM7_COSMO_Volue_cubic_ang	585.03
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	9.708
PM7_Global_Hardness_ev	4.854
PM7_Global_Softness_ev	0.20601565718994644
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.2135
PM7_Electrophilicity_ev	2.224413782447466
OPENEYE_Name	2-[(3~{R},4~{R},5~{S})-4-[(1~{R},6~{S},8~{a}~{R})-1-(3-furyl)-5,8~{a}-dimethyl-3-oxo-4,6,7,8-tetrahydro-1~{H}-isochromen-6-yl]-5-(carboxymethyl)-4-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuran-3-yl]acetic acid
SMILES	c1cocc1C2C3(C(=C(C(CC3)C4(C(C(OC4CC(=O)O)(C)C)CC(=O)O)CO)C)CC(=O)O2)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(=C1C)CC(=O)O[C@H]2c1ccoc1)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/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/f/h28,30H
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/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/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:20,22,23,21,11,1,12,2,10,24,25,3,26,6,4,14,5,15,16,8,9,7,13,19,17,18,35,33,28,34,29,27,30,31,32/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;;s5s7;;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;s10;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;s33;s34;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;-4.9336,2.2133,0;-1.4079,-3.4201,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;;-2.652,.678,0;-1.7918,-.697,0;1.7374,1.0057,0;-1.7237,.3022,0;-3.2933,-.0893,0;.8671,-2.2478,0;2.604,.5067,0;-3.9879,.6301,0;-4.6745,-1.1638,0;-4.1039,1.655,0;-1.5475,-2.4299,0;-1.2416,1.9845,0;4.3408,-.5059,0;-4.8649,3.2109,0;-2.1957,-4.0361,0;4.6243,3.1355,0;3.4774,1.0034,0;-2.7666,-.9398,0;-5.8319,1.7739,0;-.4806,-3.7943,0;-.9661,2.9458,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;2.9228,-.8872,0;2.2803,-.8855,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;-.1701,-.4702,0;-2.4174,1.1195,0;-1.2921,-.679,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;-3.6282,.9774,0;-4.3476,.2828,0;-4.3352,.9898,0;-4.9815,-.7692,0;-4.3675,-1.5585,0;-5.0692,-1.4708,0;-4.3831,1.2401,0;-3.8248,2.0698,0;-2.0426,-2.4997,0;-1.0524,-2.3601,0;-1.7223,2.1223,0;-.761,1.8468,0;-6.2467,2.053,0;-.4108,-4.2894,0;-1.3135,3.3054,0;
Duplicates	ChEBI15787_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15787_t0.sdf