CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7450_s0 (3309)

Formula C₂₆H₃₀O₉

MW 486.52

InChIKey JGFJGYHYYUXOAR-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 1.7476

PSA 142.75

MR 123.667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.05619

PM7_Total_Energy_ev -6256.10312

PM7_Electronic_Energy_ev -61929.98085

PM7_Dipole_Debye 2.92648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 406.23

PM7_COSMO_Volue_cubic_ang 581.46

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 9.216

PM7_Global_Hardness_ev 4.608

PM7_Global_Softness_ev 0.2170138888888889

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.152

PM7_Electrophilicity_ev 2.2355166015625

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-methyl-2-[4-[(1~{R})-tetralin-1-yl]phenoxy]propanoyl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)CCCC2c3ccc(cc3)OC(C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)(C)C

Canonical_SMILES OC(=O)[C@H]1O[C@@H](OC(=O)C(Oc2ccc(cc2)[C@H]2CCCc3c2cccc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/t18-,19+,20+,21-,22+,24+/m1/s1

AuxInfo 1/1/N:24,25,1,2,16,3,15,4,17,5,6,7,8,10,9,12,11,18,21,20,22,19,13,23,14,26,32,31,33,27,30,28,29,35,34/E:(1,2)(10,11)(12,13)(30,31)/F:24,25,1,2,16,3,15,4,17,5,6,7,8,10,9,12,11,18,21,20,22,19,13,23,14,26,32,31,33,30,27,28,29,35,34/E:(1,2)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;;s10;s15;s16;s9s11s17;s13;s19;s20;s21;s22;;;s14s24s25;d13;d14;s19s23;s13;s20;s21;s22;s12s26;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;/rC:9.6572,5.4922,0;9.0066,4.7253,0;9.3175,6.4332,0;8.0162,4.8996,0;4.6277,4.7853,0;4.3331,6.4951,0;3.6371,4.6147,0;3.3425,6.3245,0;4.9707,5.7247,0;8.3326,6.616,0;7.683,5.8483,0;2.9895,5.3834,0;-2.5903,1.1954,0;.5734,3.2096,0;7.9945,7.5571,0;7.0062,7.7385,0;6.3565,6.9708,0;6.6953,6.0218,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.0192,4.4937,0;1.8575,3.8022,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2649,5.0863,0;1.2132,2.441,0;10.1493,5.4033,0;9.1764,4.255,0;9.6411,6.8144,0;7.6928,4.5183,0;4.9481,4.4015,0;4.5067,6.9641,0;3.4656,4.145,0;3.0238,6.7097,0;7.9976,8.0571,0;8.4874,7.6414,0;6.5745,7.9908,0;7.18,8.2074,0;5.9221,6.7232,0;6.037,7.3554,0;6.6945,5.5218,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;2.0304,4.2714,0;1.6846,3.3331,0;2.3267,3.6294,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI7450_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7450_s0.sdf

Formula	C₂₆H₃₀O₉
MW	486.52
InChIKey	JGFJGYHYYUXOAR-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	1.7476
PSA	142.75
MR	123.667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.05619
PM7_Total_Energy_ev	-6256.10312
PM7_Electronic_Energy_ev	-61929.98085
PM7_Dipole_Debye	2.92648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	406.23
PM7_COSMO_Volue_cubic_ang	581.46
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	9.216
PM7_Global_Hardness_ev	4.608
PM7_Global_Softness_ev	0.2170138888888889
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.152
PM7_Electrophilicity_ev	2.2355166015625
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-methyl-2-[4-[(1~{R})-tetralin-1-yl]phenoxy]propanoyl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)CCCC2c3ccc(cc3)OC(C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)(C)C
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](OC(=O)C(Oc2ccc(cc2)[C@H]2CCCc3c2cccc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/t18-,19+,20+,21-,22+,24+/m1/s1
AuxInfo	1/1/N:24,25,1,2,16,3,15,4,17,5,6,7,8,10,9,12,11,18,21,20,22,19,13,23,14,26,32,31,33,27,30,28,29,35,34/E:(1,2)(10,11)(12,13)(30,31)/F:24,25,1,2,16,3,15,4,17,5,6,7,8,10,9,12,11,18,21,20,22,19,13,23,14,26,32,31,33,30,27,28,29,35,34/E:(1,2)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;;s10;s15;s16;s9s11s17;s13;s19;s20;s21;s22;;;s14s24s25;d13;d14;s19s23;s13;s20;s21;s22;s12s26;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;/rC:9.6572,5.4922,0;9.0066,4.7253,0;9.3175,6.4332,0;8.0162,4.8996,0;4.6277,4.7853,0;4.3331,6.4951,0;3.6371,4.6147,0;3.3425,6.3245,0;4.9707,5.7247,0;8.3326,6.616,0;7.683,5.8483,0;2.9895,5.3834,0;-2.5903,1.1954,0;.5734,3.2096,0;7.9945,7.5571,0;7.0062,7.7385,0;6.3565,6.9708,0;6.6953,6.0218,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.0192,4.4937,0;1.8575,3.8022,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2649,5.0863,0;1.2132,2.441,0;10.1493,5.4033,0;9.1764,4.255,0;9.6411,6.8144,0;7.6928,4.5183,0;4.9481,4.4015,0;4.5067,6.9641,0;3.4656,4.145,0;3.0238,6.7097,0;7.9976,8.0571,0;8.4874,7.6414,0;6.5745,7.9908,0;7.18,8.2074,0;5.9221,6.7232,0;6.037,7.3554,0;6.6945,5.5218,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;2.0304,4.2714,0;1.6846,3.3331,0;2.3267,3.6294,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI7450_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7450_s0.sdf