CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190505 (104478)

Formula C₂₈H₄₀O₉

MW 520.62

InChIKey SCJZVZRWMAAWIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 3.4228

PSA 125.43

MR 135.202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.22534

PM7_Total_Energy_ev -6637.39221

PM7_Electronic_Energy_ev -73019.25877

PM7_Dipole_Debye 1.62913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 445.2

PM7_COSMO_Volue_cubic_ang 644.42

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.213433878311258

OPENEYE_Name [(1~{R},2~{R},3~{R},5~{S},8~{R},9~{R},10~{R},13~{S})-9,10,13-triacetoxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate

SMILES C12=C(C(CC(C1(C)C)C(C3C(=C)C(CCC3(C(C2OC(=O)C)OC(=O)C)C)OC(=O)C)O)OC(=O)C)C

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

InChI 1/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3

InChI_3D 1S/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3/t19-,20-,21-,22-,24+,25+,26-,28+/m0/s1

AuxInfo 1/0/N:4,21,24,23,22,25,26,27,28,9,10,11,3,2,7,6,5,8,16,15,13,14,1,18,12,17,19,20,31,30,29,32,33,36,35,34,37/E:(7,8)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s9;;s1;s2s11;s3;s3s9;s11;s12;s14s16;s1s16;s10s14s17;s2;s5;s6;s7;s8;s19;s19;s20;d5;d6;d7;d8;s18;s5s12;s6s13;s7s15;s8s17;s4;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;-3.953,4.2546,0;-7.9023,-.1688,0;1.6812,-2.2553,0;-1.0615,3.764,0;;-.6716,.8195,0;-5.0927,-.2907,0;-3.1366,1.9861,0;-5.624,.6197,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-4.607,5.0111,0;-8.6668,-.8134,0;2.6641,-2.4392,0;-.9615,4.759,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-2.9708,4.4427,0;-8.0784,.8156,0;1.0304,-3.0145,0;-.2498,3.1799,0;-4.1617,-2.1362,0;-4.2811,3.31,0;-6.9618,-.5085,0;1.349,-1.312,0;-1.9732,3.3531,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-5.0052,-.783,0;-5.562,-.4631,0;-2.8502,2.3959,0;-6.0071,.941,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-6.0257,2.1519,0;-4.2287,5.3381,0;-4.9852,4.6841,0;-4.934,5.3893,0;-8.3445,-1.1957,0;-8.9891,-.4312,0;-9.049,-1.1358,0;2.5721,-2.9307,0;2.7561,-1.9478,0;3.1556,-2.5312,0;-.464,4.709,0;-1.459,4.809,0;-.9115,5.2565,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.9876,-2.6049,0;

Duplicates ChEBI190505

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190505.sdf

Formula	C₂₈H₄₀O₉
MW	520.62
InChIKey	SCJZVZRWMAAWIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	3.4228
PSA	125.43
MR	135.202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.22534
PM7_Total_Energy_ev	-6637.39221
PM7_Electronic_Energy_ev	-73019.25877
PM7_Dipole_Debye	1.62913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	445.2
PM7_COSMO_Volue_cubic_ang	644.42
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.213433878311258
OPENEYE_Name	[(1~{R},2~{R},3~{R},5~{S},8~{R},9~{R},10~{R},13~{S})-9,10,13-triacetoxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate
SMILES	C12=C(C(CC(C1(C)C)C(C3C(=C)C(CCC3(C(C2OC(=O)C)OC(=O)C)C)OC(=O)C)O)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](O)[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C
InChI	1/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3
InChI_3D	1S/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3/t19-,20-,21-,22-,24+,25+,26-,28+/m0/s1
AuxInfo	1/0/N:4,21,24,23,22,25,26,27,28,9,10,11,3,2,7,6,5,8,16,15,13,14,1,18,12,17,19,20,31,30,29,32,33,36,35,34,37/E:(7,8)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s9;;s1;s2s11;s3;s3s9;s11;s12;s14s16;s1s16;s10s14s17;s2;s5;s6;s7;s8;s19;s19;s20;d5;d6;d7;d8;s18;s5s12;s6s13;s7s15;s8s17;s4;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;-3.953,4.2546,0;-7.9023,-.1688,0;1.6812,-2.2553,0;-1.0615,3.764,0;;-.6716,.8195,0;-5.0927,-.2907,0;-3.1366,1.9861,0;-5.624,.6197,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-4.607,5.0111,0;-8.6668,-.8134,0;2.6641,-2.4392,0;-.9615,4.759,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-2.9708,4.4427,0;-8.0784,.8156,0;1.0304,-3.0145,0;-.2498,3.1799,0;-4.1617,-2.1362,0;-4.2811,3.31,0;-6.9618,-.5085,0;1.349,-1.312,0;-1.9732,3.3531,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-5.0052,-.783,0;-5.562,-.4631,0;-2.8502,2.3959,0;-6.0071,.941,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-6.0257,2.1519,0;-4.2287,5.3381,0;-4.9852,4.6841,0;-4.934,5.3893,0;-8.3445,-1.1957,0;-8.9891,-.4312,0;-9.049,-1.1358,0;2.5721,-2.9307,0;2.7561,-1.9478,0;3.1556,-2.5312,0;-.464,4.709,0;-1.459,4.809,0;-.9115,5.2565,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.9876,-2.6049,0;
Duplicates	ChEBI190505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190505.sdf