CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7609 (3404)

Formula C₂₈H₃₄O₉

MW 514.57

InChIKey KPDOJFFZKAUIOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.38

logP 3.6902

PSA 121.64

MR 128.101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.87349

PM7_Total_Energy_ev -6553.85966

PM7_Electronic_Energy_ev -69028.36642

PM7_Dipole_Debye 4.41466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 432.13

PM7_COSMO_Volue_cubic_ang 599.08

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 9.747

PM7_Global_Hardness_ev 4.8735

PM7_Global_Softness_ev 0.20519134092541294

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.218375

PM7_Electrophilicity_ev 2.4297550271878525

OPENEYE_Name [(1~{R},2~{R},4~{S},7~{S},8~{S},11~{R},12~{R},13~{S},18~{R})-7-(3-furyl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl] acetate

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC6C4(C(CC(=O)OC6(C)C)OC(=O)C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C

InChI 1/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3

InChI_3D 1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

AuxInfo 1/0/N:23,27,28,25,26,24,11,1,12,2,9,10,3,8,4,16,15,5,17,6,13,14,7,22,19,20,18,21,32,29,30,31,33,37,34,35,36/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;s6;;s11;s4;s7;s9;s11;s10;s5s16;s12s13;s15s16s17;s14s18s19;s15;s8;s18;s19;s20;s22;s22;d5;d6;d7;d8;s2s3;s7s13;s6s22;s14s21;s8s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;2.6387,-6.9026,0;3.2538,-.3343,0;-.1375,-6.5653,0;4.3517,-4.1807,0;1.8702,-6.2627,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;3.6562,-4.8992,0;2.4117,-3.6945,0;1.8914,-5.2629,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.6862,-4.6561,0;2.8328,-2.0144,0;4.071,-5.8091,0;-1.1169,-6.7671,0;2.1373,-2.7329,0;2.5583,-1.0528,0;2.8881,-5.6355,0;5.4619,-4.7472,0;5.4158,-6.9289,0;4.7728,-2.5006,0;2.3956,-7.8726,0;3.9494,.3842,0;.527,-7.3125,0;.5008,1.5426,0;2.2838,-.0912,0;3.6181,-6.7007,0;3.8028,-2.2575,0;.1774,-5.6162,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;1.6438,-6.7085,0;1.3852,-6.1411,0;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;3.519,-4.4184,0;2.8967,-3.8161,0;1.684,-4.8079,0;-1.016,-7.2568,0;-1.2178,-6.2774,0;-1.6066,-6.8681,0;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;3.3778,-5.5346,0;2.3984,-5.7364,0;2.989,-6.1252,0;5.7653,-5.1446,0;5.1585,-4.3498,0;5.8593,-4.4438,0;5.7357,-6.5447,0;5.0958,-7.3132,0;5.8,-7.2489,0;

Duplicates ChEBI7609

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7609.sdf

Formula	C₂₈H₃₄O₉
MW	514.57
InChIKey	KPDOJFFZKAUIOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.38
logP	3.6902
PSA	121.64
MR	128.101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.87349
PM7_Total_Energy_ev	-6553.85966
PM7_Electronic_Energy_ev	-69028.36642
PM7_Dipole_Debye	4.41466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	432.13
PM7_COSMO_Volue_cubic_ang	599.08
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	9.747
PM7_Global_Hardness_ev	4.8735
PM7_Global_Softness_ev	0.20519134092541294
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.218375
PM7_Electrophilicity_ev	2.4297550271878525
OPENEYE_Name	[(1~{R},2~{R},4~{S},7~{S},8~{S},11~{R},12~{R},13~{S},18~{R})-7-(3-furyl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl] acetate
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC6C4(C(CC(=O)OC6(C)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C
InChI	1/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3
InChI_3D	1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
AuxInfo	1/0/N:23,27,28,25,26,24,11,1,12,2,9,10,3,8,4,16,15,5,17,6,13,14,7,22,19,20,18,21,32,29,30,31,33,37,34,35,36/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;s6;;s11;s4;s7;s9;s11;s10;s5s16;s12s13;s15s16s17;s14s18s19;s15;s8;s18;s19;s20;s22;s22;d5;d6;d7;d8;s2s3;s7s13;s6s22;s14s21;s8s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;2.6387,-6.9026,0;3.2538,-.3343,0;-.1375,-6.5653,0;4.3517,-4.1807,0;1.8702,-6.2627,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;3.6562,-4.8992,0;2.4117,-3.6945,0;1.8914,-5.2629,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.6862,-4.6561,0;2.8328,-2.0144,0;4.071,-5.8091,0;-1.1169,-6.7671,0;2.1373,-2.7329,0;2.5583,-1.0528,0;2.8881,-5.6355,0;5.4619,-4.7472,0;5.4158,-6.9289,0;4.7728,-2.5006,0;2.3956,-7.8726,0;3.9494,.3842,0;.527,-7.3125,0;.5008,1.5426,0;2.2838,-.0912,0;3.6181,-6.7007,0;3.8028,-2.2575,0;.1774,-5.6162,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;1.6438,-6.7085,0;1.3852,-6.1411,0;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;3.519,-4.4184,0;2.8967,-3.8161,0;1.684,-4.8079,0;-1.016,-7.2568,0;-1.2178,-6.2774,0;-1.6066,-6.8681,0;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;3.3778,-5.5346,0;2.3984,-5.7364,0;2.989,-6.1252,0;5.7653,-5.1446,0;5.1585,-4.3498,0;5.8593,-4.4438,0;5.7357,-6.5447,0;5.0958,-7.3132,0;5.8,-7.2489,0;
Duplicates	ChEBI7609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7609.sdf