CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190823_s0 (104705)

Formula C₂₇H₃₄O₉

MW 502.56

InChIKey QZEZEIDFGQZYKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.55

logP 2.7443

PSA 124.8

MR 124.256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.62517

PM7_Total_Energy_ev -6431.11317

PM7_Electronic_Energy_ev -68009.69572

PM7_Dipole_Debye 9.06568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 420.51

PM7_COSMO_Volue_cubic_ang 583.68

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 9.564

PM7_Global_Hardness_ev 4.782

PM7_Global_Softness_ev 0.20911752404851527

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.1955

PM7_Electrophilicity_ev 2.4160653492262654

OPENEYE_Name methyl 2-[(1~{S},2~{R},4~{S},7~{R},8~{R},11~{S},12~{R},13~{S},16~{S},18~{R})-7-(3-furyl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-13-yl]acetate

SMILES c1cocc1C2C3(CCC4C5(C(C(=O)C(C4(C36C(O6)C(=O)O2)C)O)C(OC5CC(=O)OC)(C)C)C)C

Canonical_SMILES COC(=O)C[C@@H]1OC([C@@H]2[C@@]1(C)[C@@H]1CC[C@]3([C@]4([C@@]1([C@H](C2=O)O)C)O[C@@H]4C(=O)O[C@@H]3c1cocc1)C)(C)C

InChI 1/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3

InChI_3D 1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3/t14-,15-,18+,19-,20+,21+,24+,25-,26-,27+/m0/s1

AuxInfo 1/0/N:24,25,21,22,23,26,8,1,9,2,27,3,4,14,15,7,5,11,12,10,13,6,20,16,17,18,19,30,28,35,29,36,31,32,34,33/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;s4;s5;s5;s6;s8;;s9s10;s11s14s15;s12s14;s13s16s18;s11;s16;s17;s18;s20;s20;;s7s15;d5;d6;d7;s2s3;s6s10;s13s19;s15s20;s12;s7s26;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3517,-4.1807,0;3.2538,-.3343,0;.2426,-7.4794,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.6562,-4.8992,0;4.0773,-3.2191,0;3.5283,-1.2959,0;2.4117,-3.6945,0;2.1553,-5.5035,0;1.8628,-1.7713,0;2.6862,-4.6561,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.7248,-5.8968,0;2.5583,-1.0528,0;3.3398,-6.2795,0;2.1373,-2.7329,0;4.7098,-5.7244,0;4.2051,-7.5796,0;-.1785,-9.1595,0;.9381,-6.7609,0;5.3218,-4.4238,0;3.9494,.3842,0;-.7274,-7.2363,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;2.7971,-6.2703,0;5.0719,-3.1158,0;.5171,-8.441,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;3.519,-4.4184,0;4.1127,-2.7204,0;4.0091,-1.1587,0;2.8967,-3.8161,0;1.7616,-5.1952,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;3.8036,-6.0927,0;2.876,-6.4662,0;3.5266,-6.7433,0;2.2588,-2.2479,0;2.0157,-3.2179,0;1.6523,-2.6114,0;4.6236,-5.2319,0;4.796,-6.2169,0;5.2023,-5.6381,0;4.6859,-7.4424,0;3.7243,-7.7169,0;4.3424,-8.0604,0;.1808,-9.5072,0;-.5377,-8.8117,0;-.5262,-9.5187,0;.5789,-6.4131,0;1.2974,-7.1086,0;5.2758,-2.6592,0;

Duplicates ChEBI190823_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190823_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190823_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190823_s0.sdf

Formula	C₂₇H₃₄O₉
MW	502.56
InChIKey	QZEZEIDFGQZYKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.55
logP	2.7443
PSA	124.8
MR	124.256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.62517
PM7_Total_Energy_ev	-6431.11317
PM7_Electronic_Energy_ev	-68009.69572
PM7_Dipole_Debye	9.06568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	420.51
PM7_COSMO_Volue_cubic_ang	583.68
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	9.564
PM7_Global_Hardness_ev	4.782
PM7_Global_Softness_ev	0.20911752404851527
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.1955
PM7_Electrophilicity_ev	2.4160653492262654
OPENEYE_Name	methyl 2-[(1~{S},2~{R},4~{S},7~{R},8~{R},11~{S},12~{R},13~{S},16~{S},18~{R})-7-(3-furyl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-13-yl]acetate
SMILES	c1cocc1C2C3(CCC4C5(C(C(=O)C(C4(C36C(O6)C(=O)O2)C)O)C(OC5CC(=O)OC)(C)C)C)C
Canonical_SMILES	COC(=O)C[C@@H]1OC([C@@H]2[C@@]1(C)[C@@H]1CC[C@]3([C@]4([C@@]1([C@H](C2=O)O)C)O[C@@H]4C(=O)O[C@@H]3c1cocc1)C)(C)C
InChI	1/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3
InChI_3D	1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3/t14-,15-,18+,19-,20+,21+,24+,25-,26-,27+/m0/s1
AuxInfo	1/0/N:24,25,21,22,23,26,8,1,9,2,27,3,4,14,15,7,5,11,12,10,13,6,20,16,17,18,19,30,28,35,29,36,31,32,34,33/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;s4;s5;s5;s6;s8;;s9s10;s11s14s15;s12s14;s13s16s18;s11;s16;s17;s18;s20;s20;;s7s15;d5;d6;d7;s2s3;s6s10;s13s19;s15s20;s12;s7s26;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3517,-4.1807,0;3.2538,-.3343,0;.2426,-7.4794,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.6562,-4.8992,0;4.0773,-3.2191,0;3.5283,-1.2959,0;2.4117,-3.6945,0;2.1553,-5.5035,0;1.8628,-1.7713,0;2.6862,-4.6561,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.7248,-5.8968,0;2.5583,-1.0528,0;3.3398,-6.2795,0;2.1373,-2.7329,0;4.7098,-5.7244,0;4.2051,-7.5796,0;-.1785,-9.1595,0;.9381,-6.7609,0;5.3218,-4.4238,0;3.9494,.3842,0;-.7274,-7.2363,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;2.7971,-6.2703,0;5.0719,-3.1158,0;.5171,-8.441,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;3.519,-4.4184,0;4.1127,-2.7204,0;4.0091,-1.1587,0;2.8967,-3.8161,0;1.7616,-5.1952,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;3.8036,-6.0927,0;2.876,-6.4662,0;3.5266,-6.7433,0;2.2588,-2.2479,0;2.0157,-3.2179,0;1.6523,-2.6114,0;4.6236,-5.2319,0;4.796,-6.2169,0;5.2023,-5.6381,0;4.6859,-7.4424,0;3.7243,-7.7169,0;4.3424,-8.0604,0;.1808,-9.5072,0;-.5377,-8.8117,0;-.5262,-9.5187,0;.5789,-6.4131,0;1.2974,-7.1086,0;5.2758,-2.6592,0;
Duplicates	ChEBI190823_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190823_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190823_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190823_s0.sdf