CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180834_s0 (96616)

Formula C₂₈H₃₄O₁₀

MW 530.57

InChIKey LFAMVZIOUNWBKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.32

logP 2.4708

PSA 134.03

MR 128.034

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.45692

PM7_Total_Energy_ev -6849.34926

PM7_Electronic_Energy_ev -73545.21101

PM7_Dipole_Debye 6.37283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 435.19

PM7_COSMO_Volue_cubic_ang 604.29

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 2.551631945157646

OPENEYE_Name [(1~{R},2~{R},7~{S},10~{R},11~{R},12~{R},13~{S},14~{R},16~{S},19~{R},20~{R})-19-(3-furyl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl] acetate

SMILES c1cocc1C2C3(CCC4C56COC(=O)CC5OC(C6C(C(C4(C37C(O7)C(=O)O2)C)OC(=O)C)O)(C)C)C

Canonical_SMILES CC(=O)O[C@H]1[C@H](O)[C@@H]2C(C)(C)O[C@@H]3[C@@]2([C@@H]2[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@@H]([C@]4(CC2)C)c1cocc1)COC(=O)C3

InChI 1/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3

InChI_3D 1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3/t15-,16-,18+,19+,20+,21-,22+,25+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:24,27,28,25,26,9,1,10,2,8,3,11,7,4,14,16,5,17,15,12,18,13,6,23,20,21,19,22,31,29,37,30,32,33,38,34,36,35/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;;s4;s6;s9;;s8;s15;s17;s11s14s15s16;s10s12;s14s18;s13s20s21;s15;s7;s20;s21;s23;s23;d5;d6;d7;s2s3;s5s11;s6s12;s13s22;s16s23;s17;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.4554,-1.1286,0;.618,-2.2445,0;1.4376,-4.4005,0;6.1491,-1.8488,0;4.1444,-1.4928,0;3.316,-.9326,0;4.208,-2.3303,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.0734,-2.4903,0;4.8308,-4.048,0;5.8723,-2.8097,0;3.9315,-4.4853,0;3.1031,-3.9251,0;4.9018,-3.0505,0;2.4167,-1.3699,0;3.1741,-2.9276,0;2.3457,-2.3674,0;5.7575,-4.4237,0;1.7121,-5.3621,0;1.5173,-1.8072,0;3.245,-1.9301,0;4.9341,-5.9679,0;6.5859,-4.9839,0;5.7322,-.1677,0;-.2813,-2.6818,0;.4676,-4.1574,0;.5008,1.5426,0;4.4848,-1.3694,0;.689,-1.247,0;2.2747,-3.3649,0;6.4012,-3.6584,0;3.2359,-5.2038,0;2.1331,-3.682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.5983,-2.0685,0;6.4435,-1.4447,0;4.6294,-1.6144,0;4.3483,-1.0363,0;3.6638,-.5734,0;3.0226,-.5278,0;3.7588,-2.1106,0;3.9136,-2.7345,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.0379,-2.989,0;5.2551,-3.7835,0;5.5254,-2.4497,0;4.2249,-4.8901,0;2.8992,-4.3816,0;1.2313,-5.4993,0;2.1929,-5.2248,0;1.8493,-5.8429,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;2.7463,-1.8946,0;3.2805,-1.4314,0;3.7438,-1.9656,0;5.3753,-6.2031,0;4.4929,-5.7326,0;4.6988,-6.4091,0;6.866,-4.5697,0;7.0001,-5.264,0;6.3058,-5.3981,0;3.3732,-5.6846,0;

Duplicates ChEBI180834_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180834_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180834_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180834_s0.sdf

Formula	C₂₈H₃₄O₁₀
MW	530.57
InChIKey	LFAMVZIOUNWBKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.32
logP	2.4708
PSA	134.03
MR	128.034
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.45692
PM7_Total_Energy_ev	-6849.34926
PM7_Electronic_Energy_ev	-73545.21101
PM7_Dipole_Debye	6.37283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	435.19
PM7_COSMO_Volue_cubic_ang	604.29
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	2.551631945157646
OPENEYE_Name	[(1~{R},2~{R},7~{S},10~{R},11~{R},12~{R},13~{S},14~{R},16~{S},19~{R},20~{R})-19-(3-furyl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl] acetate
SMILES	c1cocc1C2C3(CCC4C56COC(=O)CC5OC(C6C(C(C4(C37C(O7)C(=O)O2)C)OC(=O)C)O)(C)C)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H](O)[C@@H]2C(C)(C)O[C@@H]3[C@@]2([C@@H]2[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@@H]([C@]4(CC2)C)c1cocc1)COC(=O)C3
InChI	1/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3
InChI_3D	1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3/t15-,16-,18+,19+,20+,21-,22+,25+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:24,27,28,25,26,9,1,10,2,8,3,11,7,4,14,16,5,17,15,12,18,13,6,23,20,21,19,22,31,29,37,30,32,33,38,34,36,35/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;;s4;s6;s9;;s8;s15;s17;s11s14s15s16;s10s12;s14s18;s13s20s21;s15;s7;s20;s21;s23;s23;d5;d6;d7;s2s3;s5s11;s6s12;s13s22;s16s23;s17;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.4554,-1.1286,0;.618,-2.2445,0;1.4376,-4.4005,0;6.1491,-1.8488,0;4.1444,-1.4928,0;3.316,-.9326,0;4.208,-2.3303,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.0734,-2.4903,0;4.8308,-4.048,0;5.8723,-2.8097,0;3.9315,-4.4853,0;3.1031,-3.9251,0;4.9018,-3.0505,0;2.4167,-1.3699,0;3.1741,-2.9276,0;2.3457,-2.3674,0;5.7575,-4.4237,0;1.7121,-5.3621,0;1.5173,-1.8072,0;3.245,-1.9301,0;4.9341,-5.9679,0;6.5859,-4.9839,0;5.7322,-.1677,0;-.2813,-2.6818,0;.4676,-4.1574,0;.5008,1.5426,0;4.4848,-1.3694,0;.689,-1.247,0;2.2747,-3.3649,0;6.4012,-3.6584,0;3.2359,-5.2038,0;2.1331,-3.682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.5983,-2.0685,0;6.4435,-1.4447,0;4.6294,-1.6144,0;4.3483,-1.0363,0;3.6638,-.5734,0;3.0226,-.5278,0;3.7588,-2.1106,0;3.9136,-2.7345,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.0379,-2.989,0;5.2551,-3.7835,0;5.5254,-2.4497,0;4.2249,-4.8901,0;2.8992,-4.3816,0;1.2313,-5.4993,0;2.1929,-5.2248,0;1.8493,-5.8429,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;2.7463,-1.8946,0;3.2805,-1.4314,0;3.7438,-1.9656,0;5.3753,-6.2031,0;4.4929,-5.7326,0;4.6988,-6.4091,0;6.866,-4.5697,0;7.0001,-5.264,0;6.3058,-5.3981,0;3.3732,-5.6846,0;
Duplicates	ChEBI180834_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180834_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180834_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180834_s0.sdf