CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191773_s0 (105527)

Formula C₂₆H₃₄O₉

MW 490.55

InChIKey OZOFRBKHLATMMU-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.6395

PSA 146.8

MR 122.126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.53528

PM7_Total_Energy_ev -6308.57373

PM7_Electronic_Energy_ev -64716.53949

PM7_Dipole_Debye 8.16326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 413.47

PM7_COSMO_Volue_cubic_ang 571.97

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 2.268898931799507

OPENEYE_Name (3~{S})-3-[(1~{R},2~{R},5~{R},6~{S},7~{S},10~{R},11~{R},14~{S})-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxy-propanoic acid

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C4(C)C(CC(=O)O)O)C(C)(C)O)C)C

Canonical_SMILES OC(=O)C[C@@H]([C@]1(C)[C@@H](CC(=O)[C@@]2([C@H]1CC[C@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C)O

InChI 1/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/t14-,15-,16-,19+,20+,23+,24-,25-,26+/m0/s1

AuxInfo 1/1/N:22,23,20,21,19,9,1,10,2,8,24,3,4,13,14,25,5,7,11,12,6,26,16,18,15,17,34,27,29,33,28,35,30,31,32/E:(1,2)(29,30)/F:22,23,20,21,19,9,1,10,2,8,24,3,4,13,14,25,5,7,11,12,6,26,16,18,15,17,34,27,33,29,28,35,30,31,32/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s4;s6;s9;s8;s5s13;s10s11;s12s15s16;s13s14;s15;s16;s18;;;s7;s18s24;s14s22s23;d5;d6;d7;s2s3;s6s11;s12s17;s7;s25;s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s33;s34;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;3.2538,-.3343,0;-1.0437,-5.0436,0;4.3517,-4.1807,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.8328,-2.0144,0;2.6862,-4.6561,0;2.1373,-2.7329,0;2.5583,-1.0528,0;2.562,-6.4017,0;4.5457,-6.7079,0;5.9342,-6.4397,0;-.0491,-4.9403,0;.9456,-4.8369,0;5.1059,-5.8795,0;4.7728,-2.5006,0;3.9494,.3842,0;-1.6305,-4.2339,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;-1.4515,-5.9566,0;1.0489,-5.8316,0;5.666,-5.0512,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.8967,-3.8161,0;3.4523,-5.3557,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;3.0608,-6.4372,0;2.0633,-6.3662,0;2.5266,-6.9004,0;4.1315,-6.4278,0;4.9598,-6.988,0;4.2656,-7.1221,0;6.2143,-6.0255,0;5.6541,-6.8539,0;6.3484,-6.7198,0;-.1007,-4.4429,0;.0026,-5.4376,0;.8939,-4.3396,0;-1.9489,-6.0083,0;.6441,-6.125,0;6.1648,-5.0866,0;

Duplicates ChEBI191773_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191773_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191773_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191773_s0.sdf

Formula	C₂₆H₃₄O₉
MW	490.55
InChIKey	OZOFRBKHLATMMU-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.6395
PSA	146.8
MR	122.126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.53528
PM7_Total_Energy_ev	-6308.57373
PM7_Electronic_Energy_ev	-64716.53949
PM7_Dipole_Debye	8.16326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	413.47
PM7_COSMO_Volue_cubic_ang	571.97
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	2.268898931799507
OPENEYE_Name	(3~{S})-3-[(1~{R},2~{R},5~{R},6~{S},7~{S},10~{R},11~{R},14~{S})-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxy-propanoic acid
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C4(C)C(CC(=O)O)O)C(C)(C)O)C)C
Canonical_SMILES	OC(=O)C[C@@H]([C@]1(C)[C@@H](CC(=O)[C@@]2([C@H]1CC[C@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C)O
InChI	1/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/t14-,15-,16-,19+,20+,23+,24-,25-,26+/m0/s1
AuxInfo	1/1/N:22,23,20,21,19,9,1,10,2,8,24,3,4,13,14,25,5,7,11,12,6,26,16,18,15,17,34,27,29,33,28,35,30,31,32/E:(1,2)(29,30)/F:22,23,20,21,19,9,1,10,2,8,24,3,4,13,14,25,5,7,11,12,6,26,16,18,15,17,34,27,33,29,28,35,30,31,32/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s4;s6;s9;s8;s5s13;s10s11;s12s15s16;s13s14;s15;s16;s18;;;s7;s18s24;s14s22s23;d5;d6;d7;s2s3;s6s11;s12s17;s7;s25;s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s33;s34;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;3.2538,-.3343,0;-1.0437,-5.0436,0;4.3517,-4.1807,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.8328,-2.0144,0;2.6862,-4.6561,0;2.1373,-2.7329,0;2.5583,-1.0528,0;2.562,-6.4017,0;4.5457,-6.7079,0;5.9342,-6.4397,0;-.0491,-4.9403,0;.9456,-4.8369,0;5.1059,-5.8795,0;4.7728,-2.5006,0;3.9494,.3842,0;-1.6305,-4.2339,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;-1.4515,-5.9566,0;1.0489,-5.8316,0;5.666,-5.0512,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.8967,-3.8161,0;3.4523,-5.3557,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;3.0608,-6.4372,0;2.0633,-6.3662,0;2.5266,-6.9004,0;4.1315,-6.4278,0;4.9598,-6.988,0;4.2656,-7.1221,0;6.2143,-6.0255,0;5.6541,-6.8539,0;6.3484,-6.7198,0;-.1007,-4.4429,0;.0026,-5.4376,0;.8939,-4.3396,0;-1.9489,-6.0083,0;.6441,-6.125,0;6.1648,-5.0866,0;
Duplicates	ChEBI191773_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191773_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191773_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191773_s0.sdf