CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193901_s0 (107235)

Formula C₂₈H₃₀O₉

MW 510.54

InChIKey NSFHPMKDYVTYOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.39

logP 1.315

PSA 136.43

MR 126.501

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.84671

PM7_Total_Energy_ev -6494.29809

PM7_Electronic_Energy_ev -70745.03453

PM7_Dipole_Debye 3.81137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 389.68

PM7_COSMO_Volue_cubic_ang 565.15

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 3.2015970109021206

OPENEYE_Name (1~{R},2~{S},3~{S},6~{S},7~{R},15~{S},16~{S},19~{S},22~{R},23~{S},26~{S})-6,19-dihydroxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0^{2,6}.0^{3,19}.0^{3,22}.0^{7,16}.0^{10,15}]heptacosa-8,10,12-triene-5,14,20,25-tetrone

SMILES C1=CC(=O)C2(C(=C1)C=CC3C2CCC4(C(=O)OC5(C46C(C3(C(=O)O6)O)C7(CC5OC(=O)C7C)C)C)O)C

Canonical_SMILES O=C1O[C@H]2C[C@]([C@@H]1C)(C)[C@@H]1[C@]34[C@]2(C)OC(=O)[C@]4(O)CC[C@H]2[C@H]([C@@]1(O)C(=O)O3)C=CC1=CC=CC(=O)[C@@]21C

InChI 1/C28H30O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h5-9,13,15-16,18,20,33-34H,10-12H2,1-4H3

InChI_3D 1S/C28H30O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h5-9,13,15-16,18,20,33-34H,10-12H2,1-4H3/t13-,15+,16-,18+,20+,23+,24-,25-,26-,27+,28-/m1/s1

AuxInfo 1/0/N:25,27,26,28,1,3,2,4,5,11,12,13,15,6,16,14,7,18,8,17,10,9,22,19,24,21,20,23,29,30,32,31,37,36,33,35,34/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;d3s4;s2;;;;;s11;;s5;s8;s11s14;;s13;s6s7s16;s9s14s17;s10s12;s13s15s17;s17s21;s18s23;s15;s19;s22;s24;d7;d8;d9;d10;s8s18;s9s23;s10s24;s20;s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;/rC:;-.5,-.866,0;1,0,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;0,-1.7321,0;5.2767,.132,0;1.691,-1.5851,0;1.191,.7672,0;.7929,-1.891,0;.7929,-.891,0;4.4563,.232,0;2.5,-2.5981,0;5.1375,-.8583,0;1.5,-2.5981,0;3.1691,-.927,0;3.7872,.9751,0;1,-1.7321,0;2.6691,-1.793,0;1.5,-.1839,0;4.1473,-.7191,0;2.5,-.1839,0;2.809,.7672,0;6.1278,-.9974,0;2,-1.7321,0;4.2084,-2.468,0;3.1729,2.479,0;-.5,-2.5981,0;4.4887,.7477,0;.9478,-2.2543,0;.2399,1.0762,0;6.2039,.5066,0;1.5865,-.5906,0;2,1.355,0;3.7345,-3.1814,0;2.0878,.6252,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;2.75,-.433,0;3.5,-1.7321,0;.5429,-2.324,0;.3099,-1.7616,0;.3099,-1.0204,0;.5429,-.458,0;4.7641,.626,0;4.8978,-.0028,0;2.6913,-3.06,0;5.068,-1.3534,0;1.3087,-3.06,0;3.3236,-.4515,0;4.2112,1.2401,0;6.1974,-.5023,0;6.0582,-1.4926,0;6.6229,-1.067,0;2,-1.2321,0;2,-2.2321,0;2.5,-1.7321,0;4.708,-2.4506,0;3.7087,-2.4855,0;4.2258,-2.9677,0;2.6838,2.5829,0;3.6619,2.375,0;3.2768,2.968,0;3.5431,-3.6433,0;2.585,.5729,0;

Duplicates ChEBI193901_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193901_s0.sdf

Formula	C₂₈H₃₀O₉
MW	510.54
InChIKey	NSFHPMKDYVTYOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.39
logP	1.315
PSA	136.43
MR	126.501
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.84671
PM7_Total_Energy_ev	-6494.29809
PM7_Electronic_Energy_ev	-70745.03453
PM7_Dipole_Debye	3.81137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	389.68
PM7_COSMO_Volue_cubic_ang	565.15
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	3.2015970109021206
OPENEYE_Name	(1~{R},2~{S},3~{S},6~{S},7~{R},15~{S},16~{S},19~{S},22~{R},23~{S},26~{S})-6,19-dihydroxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0^{2,6}.0^{3,19}.0^{3,22}.0^{7,16}.0^{10,15}]heptacosa-8,10,12-triene-5,14,20,25-tetrone
SMILES	C1=CC(=O)C2(C(=C1)C=CC3C2CCC4(C(=O)OC5(C46C(C3(C(=O)O6)O)C7(CC5OC(=O)C7C)C)C)O)C
Canonical_SMILES	O=C1O[C@H]2C[C@]([C@@H]1C)(C)[C@@H]1[C@]34[C@]2(C)OC(=O)[C@]4(O)CC[C@H]2[C@H]([C@@]1(O)C(=O)O3)C=CC1=CC=CC(=O)[C@@]21C
InChI	1/C28H30O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h5-9,13,15-16,18,20,33-34H,10-12H2,1-4H3
InChI_3D	1S/C28H30O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h5-9,13,15-16,18,20,33-34H,10-12H2,1-4H3/t13-,15+,16-,18+,20+,23+,24-,25-,26-,27+,28-/m1/s1
AuxInfo	1/0/N:25,27,26,28,1,3,2,4,5,11,12,13,15,6,16,14,7,18,8,17,10,9,22,19,24,21,20,23,29,30,32,31,37,36,33,35,34/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;d3s4;s2;;;;;s11;;s5;s8;s11s14;;s13;s6s7s16;s9s14s17;s10s12;s13s15s17;s17s21;s18s23;s15;s19;s22;s24;d7;d8;d9;d10;s8s18;s9s23;s10s24;s20;s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;/rC:;-.5,-.866,0;1,0,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;0,-1.7321,0;5.2767,.132,0;1.691,-1.5851,0;1.191,.7672,0;.7929,-1.891,0;.7929,-.891,0;4.4563,.232,0;2.5,-2.5981,0;5.1375,-.8583,0;1.5,-2.5981,0;3.1691,-.927,0;3.7872,.9751,0;1,-1.7321,0;2.6691,-1.793,0;1.5,-.1839,0;4.1473,-.7191,0;2.5,-.1839,0;2.809,.7672,0;6.1278,-.9974,0;2,-1.7321,0;4.2084,-2.468,0;3.1729,2.479,0;-.5,-2.5981,0;4.4887,.7477,0;.9478,-2.2543,0;.2399,1.0762,0;6.2039,.5066,0;1.5865,-.5906,0;2,1.355,0;3.7345,-3.1814,0;2.0878,.6252,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;2.75,-.433,0;3.5,-1.7321,0;.5429,-2.324,0;.3099,-1.7616,0;.3099,-1.0204,0;.5429,-.458,0;4.7641,.626,0;4.8978,-.0028,0;2.6913,-3.06,0;5.068,-1.3534,0;1.3087,-3.06,0;3.3236,-.4515,0;4.2112,1.2401,0;6.1974,-.5023,0;6.0582,-1.4926,0;6.6229,-1.067,0;2,-1.2321,0;2,-2.2321,0;2.5,-1.7321,0;4.708,-2.4506,0;3.7087,-2.4855,0;4.2258,-2.9677,0;2.6838,2.5829,0;3.6619,2.375,0;3.2768,2.968,0;3.5431,-3.6433,0;2.585,.5729,0;
Duplicates	ChEBI193901_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193901_s0.sdf