CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190798_s0 (104687)

Formula C₂₇H₃₆O₁₀

MW 520.58

InChIKey DQSNUOLMAKKASD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.05

logP 1.6987

PSA 156.03

MR 127.608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.49007

PM7_Total_Energy_ev -6751.20014

PM7_Electronic_Energy_ev -70732.43214

PM7_Dipole_Debye 6.86898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 445.08

PM7_COSMO_Volue_cubic_ang 604.68

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 2.3378450269242954

OPENEYE_Name methyl (3~{R})-3-[(1~{S},2~{R},3~{R},5~{R},6~{R},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-3-hydroxy-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxy-propanoate

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

Canonical_SMILES COC(=O)C[C@H]([C@@]1(C)[C@@H](C(=O)[C@@H]([C@]2([C@@H]1CC[C@@]1([C@@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O)C(O)(C)C)O

InChI 1/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3

InChI_3D 1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14-,15-,18+,19+,20+,21-,24+,25+,26-,27+/m1/s1

AuxInfo 1/0/N:22,23,19,21,20,24,8,1,9,2,25,3,4,14,26,7,5,11,12,10,13,6,27,15,18,16,17,35,30,28,34,29,36,37,31,32,33/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;s4;s5;s5;s6;s8;s9s10;s12s14;s13s15s16;s11s14;s15;s16;s18;;;;s7;s18s25;s11s22s23;d5;d6;d7;s2s3;s6s10;s13s17;s12;s26;s27;s7s24;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s34;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3517,-4.1807,0;3.2538,-.3343,0;-1.0437,-5.0436,0;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;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;2.6862,-4.6561,0;2.5583,-1.0528,0;2.1373,-2.7329,0;2.562,-6.4017,0;4.5457,-6.7079,0;5.9342,-6.4397,0;-2.6252,-4.3372,0;-.0491,-4.9403,0;.9456,-4.8369,0;5.1059,-5.8795,0;5.3218,-4.4238,0;3.9494,.3842,0;-1.4515,-5.9566,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;5.0719,-3.1158,0;1.0489,-5.8316,0;5.666,-5.0512,0;-1.6305,-4.2339,0;-.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;3.4523,-5.3557,0;4.1127,-2.7204,0;4.0091,-1.1587,0;2.8967,-3.8161,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;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;-2.6768,-3.8399,0;-2.5735,-4.8345,0;-3.1225,-4.3888,0;-.1007,-4.4429,0;.0026,-5.4376,0;.8939,-4.3396,0;5.2758,-2.6592,0;.6441,-6.125,0;6.1648,-5.0866,0;

Duplicates ChEBI190798_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190798_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190798_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190798_s0.sdf

Formula	C₂₇H₃₆O₁₀
MW	520.58
InChIKey	DQSNUOLMAKKASD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.05
logP	1.6987
PSA	156.03
MR	127.608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.49007
PM7_Total_Energy_ev	-6751.20014
PM7_Electronic_Energy_ev	-70732.43214
PM7_Dipole_Debye	6.86898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	445.08
PM7_COSMO_Volue_cubic_ang	604.68
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	2.3378450269242954
OPENEYE_Name	methyl (3~{R})-3-[(1~{S},2~{R},3~{R},5~{R},6~{R},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-3-hydroxy-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxy-propanoate
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(C(=O)C(C4(C)C(CC(=O)OC)O)C(C)(C)O)O)C)C
Canonical_SMILES	COC(=O)C[C@H]([C@@]1(C)[C@@H](C(=O)[C@@H]([C@]2([C@@H]1CC[C@@]1([C@@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O)C(O)(C)C)O
InChI	1/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3
InChI_3D	1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14-,15-,18+,19+,20+,21-,24+,25+,26-,27+/m1/s1
AuxInfo	1/0/N:22,23,19,21,20,24,8,1,9,2,25,3,4,14,26,7,5,11,12,10,13,6,27,15,18,16,17,35,30,28,34,29,36,37,31,32,33/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;s4;s5;s5;s6;s8;s9s10;s12s14;s13s15s16;s11s14;s15;s16;s18;;;;s7;s18s25;s11s22s23;d5;d6;d7;s2s3;s6s10;s13s17;s12;s26;s27;s7s24;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s34;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3517,-4.1807,0;3.2538,-.3343,0;-1.0437,-5.0436,0;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;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;2.6862,-4.6561,0;2.5583,-1.0528,0;2.1373,-2.7329,0;2.562,-6.4017,0;4.5457,-6.7079,0;5.9342,-6.4397,0;-2.6252,-4.3372,0;-.0491,-4.9403,0;.9456,-4.8369,0;5.1059,-5.8795,0;5.3218,-4.4238,0;3.9494,.3842,0;-1.4515,-5.9566,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;5.0719,-3.1158,0;1.0489,-5.8316,0;5.666,-5.0512,0;-1.6305,-4.2339,0;-.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;3.4523,-5.3557,0;4.1127,-2.7204,0;4.0091,-1.1587,0;2.8967,-3.8161,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;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;-2.6768,-3.8399,0;-2.5735,-4.8345,0;-3.1225,-4.3888,0;-.1007,-4.4429,0;.0026,-5.4376,0;.8939,-4.3396,0;5.2758,-2.6592,0;.6441,-6.125,0;6.1648,-5.0866,0;
Duplicates	ChEBI190798_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190798_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190798_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190798_s0.sdf