CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193326_s0 (106680)

Formula C₂₆H₃₄O₇

MW 458.55

InChIKey BBSPXZBAZKHYLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.1847

PSA 109.5

MR 117.943

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.9775

PM7_Total_Energy_ev -5717.60265

PM7_Electronic_Energy_ev -58833.05132

PM7_Dipole_Debye 8.9376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 389.11

PM7_COSMO_Volue_cubic_ang 542.38

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 2.3015944786851565

OPENEYE_Name (1~{S},2~{S},4~{R},7~{S},8~{S},11~{R},12~{S},13~{S},15~{R},17~{R})-7-(3-furyl)-13,15-dihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecane-5,19-dione

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC6C4(C(CC(C6(C)C)O)O)C)C)C

Canonical_SMILES O=C1O[C@@H](c2ccoc2)[C@]2([C@@]3([C@H]1O3)[C@@]1(C)C(=O)C[C@H]3[C@]([C@H]1CC2)(C)[C@@H](O)C[C@H](C3(C)C)O)C

InChI 1/C26H34O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3

InChI_3D 1S/C26H34O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3/t14-,15-,16-,17+,19+,20+,23+,24-,25-,26+/m1/s1

AuxInfo 1/0/N:25,26,23,24,22,8,1,9,2,7,10,3,4,14,13,16,15,5,11,12,6,21,18,19,17,20,33,32,27,28,29,30,31/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;s8;;s4;s6;s7;s8;s10;s10;s5s14;s9s11;s13s14s15;s12s17s18;s13s16;s17;s18;s19;s21;s21;d5;d6;s2s3;s6s11;s12s20;s15;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;3.2538,-.3343,0;4.3517,-4.1807,0;1.4417,-3.4514,0;1.1673,-2.4898,0;2.2652,-6.3362,0;1.5883,-.8097,0;3.5283,-1.2959,0;3.6562,-4.8992,0;2.4117,-3.6945,0;1.9907,-5.3746,0;3.2352,-6.5793,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.6862,-4.6561,0;2.8328,-2.0144,0;3.9307,-5.8608,0;2.1373,-2.7329,0;2.5583,-1.0528,0;2.9607,-5.6177,0;5.5045,-5.0955,0;4.9576,-7.2778,0;4.7728,-2.5006,0;3.9494,.3842,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;.4169,-6.1399,0;2.5215,-8.1771,0;-.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;2.2297,-6.8349,0;1.7678,-6.3879,0;1.1386,-1.0284,0;4.0091,-1.1587,0;3.519,-4.4184,0;2.8967,-3.8161,0;1.6973,-4.9697,0;3.6494,-6.8594,0;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;2.4799,-5.7549,0;3.4415,-5.4805,0;3.0979,-6.0985,0;5.2859,-4.6459,0;5.7232,-5.5452,0;5.9542,-4.8769,0;5.3625,-6.9844,0;4.5528,-7.5712,0;5.251,-7.6827,0;.0027,-5.8598,0;2.8149,-8.582,0;

Duplicates ChEBI193326_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193326_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193326_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193326_s0.sdf

Formula	C₂₆H₃₄O₇
MW	458.55
InChIKey	BBSPXZBAZKHYLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.1847
PSA	109.5
MR	117.943
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.9775
PM7_Total_Energy_ev	-5717.60265
PM7_Electronic_Energy_ev	-58833.05132
PM7_Dipole_Debye	8.9376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	389.11
PM7_COSMO_Volue_cubic_ang	542.38
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	2.3015944786851565
OPENEYE_Name	(1~{S},2~{S},4~{R},7~{S},8~{S},11~{R},12~{S},13~{S},15~{R},17~{R})-7-(3-furyl)-13,15-dihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecane-5,19-dione
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC6C4(C(CC(C6(C)C)O)O)C)C)C
Canonical_SMILES	O=C1O[C@@H](c2ccoc2)[C@]2([C@@]3([C@H]1O3)[C@@]1(C)C(=O)C[C@H]3[C@]([C@H]1CC2)(C)[C@@H](O)C[C@H](C3(C)C)O)C
InChI	1/C26H34O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3
InChI_3D	1S/C26H34O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3/t14-,15-,16-,17+,19+,20+,23+,24-,25-,26+/m1/s1
AuxInfo	1/0/N:25,26,23,24,22,8,1,9,2,7,10,3,4,14,13,16,15,5,11,12,6,21,18,19,17,20,33,32,27,28,29,30,31/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;s8;;s4;s6;s7;s8;s10;s10;s5s14;s9s11;s13s14s15;s12s17s18;s13s16;s17;s18;s19;s21;s21;d5;d6;s2s3;s6s11;s12s20;s15;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;3.2538,-.3343,0;4.3517,-4.1807,0;1.4417,-3.4514,0;1.1673,-2.4898,0;2.2652,-6.3362,0;1.5883,-.8097,0;3.5283,-1.2959,0;3.6562,-4.8992,0;2.4117,-3.6945,0;1.9907,-5.3746,0;3.2352,-6.5793,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.6862,-4.6561,0;2.8328,-2.0144,0;3.9307,-5.8608,0;2.1373,-2.7329,0;2.5583,-1.0528,0;2.9607,-5.6177,0;5.5045,-5.0955,0;4.9576,-7.2778,0;4.7728,-2.5006,0;3.9494,.3842,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;.4169,-6.1399,0;2.5215,-8.1771,0;-.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;2.2297,-6.8349,0;1.7678,-6.3879,0;1.1386,-1.0284,0;4.0091,-1.1587,0;3.519,-4.4184,0;2.8967,-3.8161,0;1.6973,-4.9697,0;3.6494,-6.8594,0;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;2.4799,-5.7549,0;3.4415,-5.4805,0;3.0979,-6.0985,0;5.2859,-4.6459,0;5.7232,-5.5452,0;5.9542,-4.8769,0;5.3625,-6.9844,0;4.5528,-7.5712,0;5.251,-7.6827,0;.0027,-5.8598,0;2.8149,-8.582,0;
Duplicates	ChEBI193326_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193326_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193326_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193326_s0.sdf