CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183600_t1 (98404)

Formula C₃₀H₃₈O₈

MW 526.63

InChIKey WWSBFXZRTWTRDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.55

logP 2.2404

PSA 130.36

MR 136.389

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.40877

PM7_Total_Energy_ev -6556.01192

PM7_Electronic_Energy_ev -72522.50092

PM7_Dipole_Debye 7.31793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 448.99

PM7_COSMO_Volue_cubic_ang 628.4

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.03359854848672

OPENEYE_Name (2~{S},4~{S},7~{S},8~{S},11~{S},13~{S},14~{R},15~{R},16~{R},17~{S},20~{S},21~{S},24~{S})-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.0^{2,14}.0^{3,12}.0^{4,8}.0^{16,25}.0^{17,21}]hexacosa-1(25),3(12)-diene-6,19,26-trione

SMILES C12=C3C(=O)C(C1C4C(CCC2(C)O)C(C(=O)O4)C)(C5C3(C6=C(C5O)C(CCC7C6OC(=O)C7C)(C)O)C)C

Canonical_SMILES O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=C3C(=O)[C@]([C@H]21)(C)[C@H]1[C@@]3(C)C2=C([C@H]1O)[C@@](C)(O)CC[C@@H]1[C@@H]2OC(=O)[C@H]1C)(C)O

InChI 1/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,17,20-23,31,35-36H,7-10H2,1-6H3

InChI_3D 1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,17,20-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,17-,20+,21-,22-,23+,27-,28-,29-,30-/m0/s1

AuxInfo 1/0/N:25,26,29,30,28,27,8,9,10,11,16,17,18,19,1,4,2,3,12,15,13,14,20,5,6,7,23,24,22,21,36,31,32,33,37,38,34,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;;;;;;s8;s9;d1s5;s2;s3;s4;s6;s7;s8s13s16;s9s14s17;s15;s2s5s20;s3s12s20;s1s10;s4s11;s16;s17;s21;s22;s23;s24;d5;d6;d7;s6s13;s7s14;s15;s23;s24;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;s38;/rC:;-.6235,-.7818,0;-.3552,.7611,0;.4876,.2228,0;-1.5149,.5685,0;-.6182,-3.3601,0;-2.9188,.4863,0;1.401,-1.7568,0;-1.1131,-1.3542,0;1.6235,-.7818,0;-.1203,-1.4736,0;-.5509,.8346,0;-.401,-1.7568,0;-1.3015,.4379,0;1.26,.8579,0;.3658,-3.1816,0;-2.6384,-.4736,0;.5,-2.1906,0;-1.6388,-.5035,0;.8946,1.7888,0;-1.5597,-.4305,0;-.1036,1.729,0;1,0,0;.5921,-.7718,0;.4965,-4.9267,0;-4.3603,-.786,0;-3.1249,.3523,0;-.6545,2.5635,0;.6106,1.7061,0;1.1178,-1.6224,0;-2.2967,1.192,0;-1.052,-4.2611,0;-3.8602,.8236,0;-1.092,-2.4796,0;-2.0926,1.0496,0;2.8132,1.664,0;2.5767,.7593,0;2.2482,-.2061,0;-.3117,-.3909,0;1.901,-1.7568,0;1.5122,-2.2442,0;-1.0609,-1.8514,0;-1.5863,-1.5158,0;1.9352,-.3909,0;2.074,-.9988,0;.3011,-1.7427,0;-.289,-1.9442,0;-.3117,-2.2487,0;-.9506,.0817,0;1.5354,.4406,0;.8655,-3.1966,0;-2.601,-.9722,0;.4329,-2.6861,0;-1.8888,-.9365,0;1.1183,2.2359,0;.9951,-4.8893,0;-.0021,-4.9641,0;.5339,-5.4253,0;-4.271,-1.278,0;-4.4495,-.2941,0;-4.8522,-.8753,0;-2.9012,.7995,0;-3.3485,-.0948,0;-3.5721,.576,0;-1.0718,2.2881,0;-.2372,2.839,0;-.9299,2.9808,0;.1231,1.5949,0;1.0981,1.8174,0;.4993,2.1936,0;1.5431,-1.3596,0;.6924,-1.8853,0;1.3806,-2.0478,0;2.8357,2.1635,0;2.9898,.4776,0;2.6247,-.5351,0;

Duplicates ChEBI183600_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183600_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183600_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183600_t1.sdf

Formula	C₃₀H₃₈O₈
MW	526.63
InChIKey	WWSBFXZRTWTRDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.55
logP	2.2404
PSA	130.36
MR	136.389
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.40877
PM7_Total_Energy_ev	-6556.01192
PM7_Electronic_Energy_ev	-72522.50092
PM7_Dipole_Debye	7.31793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	448.99
PM7_COSMO_Volue_cubic_ang	628.4
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.03359854848672
OPENEYE_Name	(2~{S},4~{S},7~{S},8~{S},11~{S},13~{S},14~{R},15~{R},16~{R},17~{S},20~{S},21~{S},24~{S})-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.0^{2,14}.0^{3,12}.0^{4,8}.0^{16,25}.0^{17,21}]hexacosa-1(25),3(12)-diene-6,19,26-trione
SMILES	C12=C3C(=O)C(C1C4C(CCC2(C)O)C(C(=O)O4)C)(C5C3(C6=C(C5O)C(CCC7C6OC(=O)C7C)(C)O)C)C
Canonical_SMILES	O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=C3C(=O)[C@]([C@H]21)(C)[C@H]1[C@@]3(C)C2=C([C@H]1O)[C@@](C)(O)CC[C@@H]1[C@@H]2OC(=O)[C@H]1C)(C)O
InChI	1/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,17,20-23,31,35-36H,7-10H2,1-6H3
InChI_3D	1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,17,20-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,17-,20+,21-,22-,23+,27-,28-,29-,30-/m0/s1
AuxInfo	1/0/N:25,26,29,30,28,27,8,9,10,11,16,17,18,19,1,4,2,3,12,15,13,14,20,5,6,7,23,24,22,21,36,31,32,33,37,38,34,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;;;;;;s8;s9;d1s5;s2;s3;s4;s6;s7;s8s13s16;s9s14s17;s15;s2s5s20;s3s12s20;s1s10;s4s11;s16;s17;s21;s22;s23;s24;d5;d6;d7;s6s13;s7s14;s15;s23;s24;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;s38;/rC:;-.6235,-.7818,0;-.3552,.7611,0;.4876,.2228,0;-1.5149,.5685,0;-.6182,-3.3601,0;-2.9188,.4863,0;1.401,-1.7568,0;-1.1131,-1.3542,0;1.6235,-.7818,0;-.1203,-1.4736,0;-.5509,.8346,0;-.401,-1.7568,0;-1.3015,.4379,0;1.26,.8579,0;.3658,-3.1816,0;-2.6384,-.4736,0;.5,-2.1906,0;-1.6388,-.5035,0;.8946,1.7888,0;-1.5597,-.4305,0;-.1036,1.729,0;1,0,0;.5921,-.7718,0;.4965,-4.9267,0;-4.3603,-.786,0;-3.1249,.3523,0;-.6545,2.5635,0;.6106,1.7061,0;1.1178,-1.6224,0;-2.2967,1.192,0;-1.052,-4.2611,0;-3.8602,.8236,0;-1.092,-2.4796,0;-2.0926,1.0496,0;2.8132,1.664,0;2.5767,.7593,0;2.2482,-.2061,0;-.3117,-.3909,0;1.901,-1.7568,0;1.5122,-2.2442,0;-1.0609,-1.8514,0;-1.5863,-1.5158,0;1.9352,-.3909,0;2.074,-.9988,0;.3011,-1.7427,0;-.289,-1.9442,0;-.3117,-2.2487,0;-.9506,.0817,0;1.5354,.4406,0;.8655,-3.1966,0;-2.601,-.9722,0;.4329,-2.6861,0;-1.8888,-.9365,0;1.1183,2.2359,0;.9951,-4.8893,0;-.0021,-4.9641,0;.5339,-5.4253,0;-4.271,-1.278,0;-4.4495,-.2941,0;-4.8522,-.8753,0;-2.9012,.7995,0;-3.3485,-.0948,0;-3.5721,.576,0;-1.0718,2.2881,0;-.2372,2.839,0;-.9299,2.9808,0;.1231,1.5949,0;1.0981,1.8174,0;.4993,2.1936,0;1.5431,-1.3596,0;.6924,-1.8853,0;1.3806,-2.0478,0;2.8357,2.1635,0;2.9898,.4776,0;2.6247,-.5351,0;
Duplicates	ChEBI183600_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183600_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183600_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183600_t1.sdf