CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181042_s0 (96755)

Formula C₃₀H₄₀O₁₁

MW 576.64

InChIKey FFXYBQSGDXRLHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.3

logP 2.1083

PSA 159.57

MR 143.094

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.17478

PM7_Total_Energy_ev -7473.54608

PM7_Electronic_Energy_ev -84453.98496

PM7_Dipole_Debye 2.53924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 481.95

PM7_COSMO_Volue_cubic_ang 679.3

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 9.683

PM7_Global_Hardness_ev 4.8415

PM7_Global_Softness_ev 0.20654755757513169

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.210375

PM7_Electrophilicity_ev 2.6951122844159867

OPENEYE_Name methyl (2~{S},4~{a}~{S},4~{b}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{S},10~{b}~{R},12~{a}~{R})-5,6-diacetoxy-10-hydroxy-2,4~{b},7,7,10~{a},12~{a}-hexamethyl-12-methylene-1,4,8-trioxo-4~{a},5,6,6~{a},9,10,10~{b},11-octahydronaphtho[1,2-h]isochromene-2-carboxylate

SMILES C1(=C)CC2C(C3C1(C(=O)C(OC3=O)(C(=O)OC)C)C)(C(C(C4C2(C(CC(=O)C4(C)C)O)C)OC(=O)C)OC(=O)C)C

Canonical_SMILES COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@](C1=O)(C)C(=C)C[C@H]1[C@@]2(C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2[C@@]1(C)[C@@H](O)CC(=O)C2(C)C

InChI 1/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3

InChI_3D 1S/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3/t16-,18+,19+,20-,21-,22-,27+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:5,22,23,26,27,24,29,28,25,30,9,10,1,7,8,12,2,14,15,13,11,16,4,3,6,19,17,21,20,18,35,36,31,38,33,32,34,39,40,41,37/E:(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;;s1;s2;s4;s9;;s10;s13;s15;s1s3s11;s3s6;s2s13;s11s12s16;s12s13s14;s7;s8;s17;s18;s19;s19;s20;s21;;d2;d3;d4;d6;d7;d8;s4s18;s14;s6s30;s7s15;s8s16;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s38;/rC:3.4803,3.0415,0;;5.2235,3.0515,0;5.2358,1.0428,0;3.4612,4.7914,0;7.0816,2.3936,0;3.4212,-2.7782,0;5.881,-.4349,0;2.6175,2.5304,0;.0014,1.016,0;4.3646,1.54,0;2.6265,1.5291,0;1.755,.0051,0;.8755,1.5228,0;2.6335,-.4996,0;3.5115,.0098,0;4.3609,2.5455,0;6.0953,2.5587,0;.8777,-.5071,0;3.5013,1.0306,0;1.7541,1.0205,0;4.0656,-3.5429,0;5.546,-1.3771,0;4.3521,3.5455,0;6.6792,4.2084,0;2.0068,-1.8441,0;-.2453,-1.8493,0;3.4937,2.0306,0;2.6214,.5227,0;8.704,3,0;-.8664,-.4993,0;5.2155,4.0515,0;5.2407,.0428,0;7.4317,1.4569,0;2.4368,-2.9539,0;6.8645,-.254,0;6.1038,1.5495,0;-.2529,2.8604,0;7.7177,3.1652,0;3.7612,-1.8378,0;5.2326,.3264,0;3.0255,5.0367,0;3.8915,5.0461,0;2.126,2.4388,0;2.4416,2.9984,0;-.491,.9293,0;-.17,1.4857,0;4.3682,1.04,0;2.1918,1.7762,0;1.3213,.2539,0;1.1956,1.9069,0;2.3129,-.8833,0;3.6847,-.4592,0;3.6833,-3.8651,0;4.448,-3.2207,0;4.3878,-3.9252,0;6.0171,-1.5446,0;5.0749,-1.2096,0;5.3784,-1.8482,0;3.8521,3.5411,0;4.8521,3.5498,0;4.3477,4.0454,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;-.6288,-1.5284,0;.1382,-2.1701,0;-.5661,-2.2327,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;2.8703,.9564,0;2.3725,.0891,0;3.055,.2738,0;8.7865,3.4932,0;8.6214,2.5069,0;9.1971,2.9175,0;-.0831,3.3307,0;

Duplicates ChEBI181042_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181042_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181042_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181042_s0.sdf

Formula	C₃₀H₄₀O₁₁
MW	576.64
InChIKey	FFXYBQSGDXRLHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.3
logP	2.1083
PSA	159.57
MR	143.094
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.17478
PM7_Total_Energy_ev	-7473.54608
PM7_Electronic_Energy_ev	-84453.98496
PM7_Dipole_Debye	2.53924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	481.95
PM7_COSMO_Volue_cubic_ang	679.3
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	9.683
PM7_Global_Hardness_ev	4.8415
PM7_Global_Softness_ev	0.20654755757513169
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.210375
PM7_Electrophilicity_ev	2.6951122844159867
OPENEYE_Name	methyl (2~{S},4~{a}~{S},4~{b}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{S},10~{b}~{R},12~{a}~{R})-5,6-diacetoxy-10-hydroxy-2,4~{b},7,7,10~{a},12~{a}-hexamethyl-12-methylene-1,4,8-trioxo-4~{a},5,6,6~{a},9,10,10~{b},11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILES	C1(=C)CC2C(C3C1(C(=O)C(OC3=O)(C(=O)OC)C)C)(C(C(C4C2(C(CC(=O)C4(C)C)O)C)OC(=O)C)OC(=O)C)C
Canonical_SMILES	COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@](C1=O)(C)C(=C)C[C@H]1[C@@]2(C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2[C@@]1(C)[C@@H](O)CC(=O)C2(C)C
InChI	1/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3
InChI_3D	1S/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3/t16-,18+,19+,20-,21-,22-,27+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:5,22,23,26,27,24,29,28,25,30,9,10,1,7,8,12,2,14,15,13,11,16,4,3,6,19,17,21,20,18,35,36,31,38,33,32,34,39,40,41,37/E:(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;;s1;s2;s4;s9;;s10;s13;s15;s1s3s11;s3s6;s2s13;s11s12s16;s12s13s14;s7;s8;s17;s18;s19;s19;s20;s21;;d2;d3;d4;d6;d7;d8;s4s18;s14;s6s30;s7s15;s8s16;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s38;/rC:3.4803,3.0415,0;;5.2235,3.0515,0;5.2358,1.0428,0;3.4612,4.7914,0;7.0816,2.3936,0;3.4212,-2.7782,0;5.881,-.4349,0;2.6175,2.5304,0;.0014,1.016,0;4.3646,1.54,0;2.6265,1.5291,0;1.755,.0051,0;.8755,1.5228,0;2.6335,-.4996,0;3.5115,.0098,0;4.3609,2.5455,0;6.0953,2.5587,0;.8777,-.5071,0;3.5013,1.0306,0;1.7541,1.0205,0;4.0656,-3.5429,0;5.546,-1.3771,0;4.3521,3.5455,0;6.6792,4.2084,0;2.0068,-1.8441,0;-.2453,-1.8493,0;3.4937,2.0306,0;2.6214,.5227,0;8.704,3,0;-.8664,-.4993,0;5.2155,4.0515,0;5.2407,.0428,0;7.4317,1.4569,0;2.4368,-2.9539,0;6.8645,-.254,0;6.1038,1.5495,0;-.2529,2.8604,0;7.7177,3.1652,0;3.7612,-1.8378,0;5.2326,.3264,0;3.0255,5.0367,0;3.8915,5.0461,0;2.126,2.4388,0;2.4416,2.9984,0;-.491,.9293,0;-.17,1.4857,0;4.3682,1.04,0;2.1918,1.7762,0;1.3213,.2539,0;1.1956,1.9069,0;2.3129,-.8833,0;3.6847,-.4592,0;3.6833,-3.8651,0;4.448,-3.2207,0;4.3878,-3.9252,0;6.0171,-1.5446,0;5.0749,-1.2096,0;5.3784,-1.8482,0;3.8521,3.5411,0;4.8521,3.5498,0;4.3477,4.0454,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;-.6288,-1.5284,0;.1382,-2.1701,0;-.5661,-2.2327,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;2.8703,.9564,0;2.3725,.0891,0;3.055,.2738,0;8.7865,3.4932,0;8.6214,2.5069,0;9.1971,2.9175,0;-.0831,3.3307,0;
Duplicates	ChEBI181042_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181042_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181042_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181042_s0.sdf