CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3953_t0 (1592)

Formula C₃₀H₄₂O₆

MW 498.66

InChIKey MBYLRWSUZLFUTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.7449

PSA 100.9

MR 138.223

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.22323

PM7_Total_Energy_ev -6023.99418

PM7_Electronic_Energy_ev -65131.10408

PM7_Dipole_Debye 7.1094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 452.88

PM7_COSMO_Volue_cubic_ang 624.22

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.680664876123657

OPENEYE_Name (1~{S},2~{S},4~{R},6~{S},9~{S},10~{R},11~{R},14~{R},15~{R})-17-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docosa-16,20-diene-8,13,18-trione

SMILES C1=C(C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC5C4C(C(=O)CC(O5)C(C)(C)O)C)C)C)C)(C)C)O

Canonical_SMILES O=C1C[C@H](O[C@H]2[C@H]([C@@H]1C)[C@@]1(C)CC(=O)[C@@]3([C@H]([C@@]1(C2)C)CC=C1[C@H]3C=C(O)C(=O)C1(C)C)C)C(O)(C)C

InChI 1/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3

InChI_3D 1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1

AuxInfo 1/0/N:22,23,24,28,29,27,26,25,2,8,1,9,11,10,13,4,12,6,3,16,14,7,17,15,5,18,30,21,20,19,32,35,33,31,36,34/E:(2,3)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s2;s6;s7;;s1s4;s6;s8;s13;s11s15;s9;s4s5;s7s12s14;s10s15;s11s14s20;s13;s18;s18;s19;s20;s21;;;s17s28s29;d5;d6;d7;s16s17;s3;s30;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;/rC:;2.5,-.866,0;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;3.5174,5.1092,0;1,1.732,0;3,0,0;4.5169,5.1391,0;1.5,2.5981,0;3.9781,1.94,0;1,0,0;2.9175,4.3091,0;2.5,.866,0;3.1691,3.3412,0;4.0827,2.9345,0;5.1635,4.3763,0;1,-1.7321,0;1.5,.866,0;2.5,2.5981,0;3,1.7321,0;1.786,5.644,0;1.9397,-2.0741,0;.6961,-3.4555,0;-.25,.866,0;2,1.7321,0;4.0286,.3163,0;7.0133,5.1767,0;6.813,6.5766,0;6.2132,5.7765,0;-.5,-2.5981,0;3.0567,5.9968,0;0,1.732,0;4.9703,3.3951,0;-1.5,-.866,0;5.4131,6.3763,0;-.25,.433,0;2.75,-1.299,0;3.383,.3214,0;3.383,-.3214,0;4.3911,5.623,0;4.9607,5.3694,0;1.0302,2.7691,0;1.5868,3.0905,0;4.4781,1.94,0;4.0304,1.4427,0;.75,-.433,0;2.4738,4.0787,0;2.25,.433,0;3.5505,3.6645,0;4.4958,2.6528,0;5.6203,4.1729,0;1.4046,5.3207,0;2.1674,5.9673,0;1.4627,6.0254,0;1.7687,-2.5439,0;2.1107,-1.6042,0;2.4095,-2.2451,0;1.1885,-3.5423,0;.2037,-3.3686,0;.6093,-3.9479,0;-.25,.366,0;-.75,.866,0;-.25,1.366,0;1.567,1.9821,0;2.433,1.4821,0;1.75,1.299,0;4.4331,.6102,0;3.6241,.0224,0;4.3225,-.0882,0;7.3133,5.5767,0;6.7134,4.7766,0;7.4134,4.8768,0;6.413,6.8765,0;7.2131,6.2767,0;7.1129,6.9767,0;-1.75,-1.299,0;5.4728,6.8728,0;

Duplicates ChEBI3953_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3953_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3953_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3953_t0.sdf

Formula	C₃₀H₄₂O₆
MW	498.66
InChIKey	MBYLRWSUZLFUTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.7449
PSA	100.9
MR	138.223
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.22323
PM7_Total_Energy_ev	-6023.99418
PM7_Electronic_Energy_ev	-65131.10408
PM7_Dipole_Debye	7.1094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	452.88
PM7_COSMO_Volue_cubic_ang	624.22
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.680664876123657
OPENEYE_Name	(1~{S},2~{S},4~{R},6~{S},9~{S},10~{R},11~{R},14~{R},15~{R})-17-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docosa-16,20-diene-8,13,18-trione
SMILES	C1=C(C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC5C4C(C(=O)CC(O5)C(C)(C)O)C)C)C)C)(C)C)O
Canonical_SMILES	O=C1C[C@H](O[C@H]2[C@H]([C@@H]1C)[C@@]1(C)CC(=O)[C@@]3([C@H]([C@@]1(C2)C)CC=C1[C@H]3C=C(O)C(=O)C1(C)C)C)C(O)(C)C
InChI	1/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3
InChI_3D	1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1
AuxInfo	1/0/N:22,23,24,28,29,27,26,25,2,8,1,9,11,10,13,4,12,6,3,16,14,7,17,15,5,18,30,21,20,19,32,35,33,31,36,34/E:(2,3)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s2;s6;s7;;s1s4;s6;s8;s13;s11s15;s9;s4s5;s7s12s14;s10s15;s11s14s20;s13;s18;s18;s19;s20;s21;;;s17s28s29;d5;d6;d7;s16s17;s3;s30;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;/rC:;2.5,-.866,0;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;3.5174,5.1092,0;1,1.732,0;3,0,0;4.5169,5.1391,0;1.5,2.5981,0;3.9781,1.94,0;1,0,0;2.9175,4.3091,0;2.5,.866,0;3.1691,3.3412,0;4.0827,2.9345,0;5.1635,4.3763,0;1,-1.7321,0;1.5,.866,0;2.5,2.5981,0;3,1.7321,0;1.786,5.644,0;1.9397,-2.0741,0;.6961,-3.4555,0;-.25,.866,0;2,1.7321,0;4.0286,.3163,0;7.0133,5.1767,0;6.813,6.5766,0;6.2132,5.7765,0;-.5,-2.5981,0;3.0567,5.9968,0;0,1.732,0;4.9703,3.3951,0;-1.5,-.866,0;5.4131,6.3763,0;-.25,.433,0;2.75,-1.299,0;3.383,.3214,0;3.383,-.3214,0;4.3911,5.623,0;4.9607,5.3694,0;1.0302,2.7691,0;1.5868,3.0905,0;4.4781,1.94,0;4.0304,1.4427,0;.75,-.433,0;2.4738,4.0787,0;2.25,.433,0;3.5505,3.6645,0;4.4958,2.6528,0;5.6203,4.1729,0;1.4046,5.3207,0;2.1674,5.9673,0;1.4627,6.0254,0;1.7687,-2.5439,0;2.1107,-1.6042,0;2.4095,-2.2451,0;1.1885,-3.5423,0;.2037,-3.3686,0;.6093,-3.9479,0;-.25,.366,0;-.75,.866,0;-.25,1.366,0;1.567,1.9821,0;2.433,1.4821,0;1.75,1.299,0;4.4331,.6102,0;3.6241,.0224,0;4.3225,-.0882,0;7.3133,5.5767,0;6.7134,4.7766,0;7.4134,4.8768,0;6.413,6.8765,0;7.2131,6.2767,0;7.1129,6.9767,0;-1.75,-1.299,0;5.4728,6.8728,0;
Duplicates	ChEBI3953_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3953_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3953_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3953_t0.sdf