CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184109_s0 (98841)

Formula C₃₅H₄₂O₁₄

MW 686.71

InChIKey YGDMNNDIKAOMNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.68

logP 1.6225

PSA 198.26

MR 166.885

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -524.70921

PM7_Total_Energy_ev -8998.50194

PM7_Electronic_Energy_ev -115004.08674

PM7_Dipole_Debye 3.34011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 511.37

PM7_COSMO_Volue_cubic_ang 798.69

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 2.7547885758309487

OPENEYE_Name [(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S},8~{S},10~{S},11~{R},12~{R},15~{S})-3,4,6,11-tetraacetoxy-2,8-dihydroxy-1,15-dimethyl-9-methylene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

SMILES c1ccc(cc1)C(=O)OCC23C(C(=C)C(CC2OC(=O)C)O)C(C4CC(=O)C5(C(C4(CO5)C)(C(C3OC(=O)C)OC(=O)C)O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@]3([C@@]([C@@]2(C)CO3)(O)[C@H]([C@@H]([C@@]2([C@@H]1C(=C)[C@@H](O)C[C@@H]2OC(=O)C)COC(=O)c1ccccc1)OC(=O)C)OC(=O)C)C

InChI 1/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3

InChI_3D 1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23-,24-,26-,27+,28+,29-,30-,32-,33+,34-,35+/m0/s1

AuxInfo 1/0/N:9,29,30,31,32,34,33,1,2,3,4,5,15,16,17,35,7,11,12,13,14,6,20,19,8,21,18,22,23,24,10,26,25,27,28,38,39,40,41,43,36,37,44,45,42,46,47,48,49/E:(9,10)(11,12)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s6;;;;;s8;;;s7;s7s16;s15;s16;s18s20;;s23;s8;s17s20;s18s21s23;s24s25s26;s11;s12;s13;s14;s25;s26;s27;d8;d10;d11;d12;d13;d14;s17s25;s19;s28;s10s35;s11s21;s12s22;s13s23;s14s24;s1;s2;s3;s4;s5;s9;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.1884,7.6345,0;3.3901,9.5499,0;-.3189,8.626,0;0,3.0104,0;2.3166,4.7701,0;.2899,9.4193,0;6.786,6.2641,0;6.1941,8.5081,0;2.4662,9.1672,0;-.8512,6.0343,0;2.5925,8.6462,0;.7355,7.2518,0;-.9817,7.0258,0;2.3357,8.1757,0;.0727,5.6516,0;1.3443,8.0452,0;5.0593,6.4,0;4.8771,7.3832,0;4.1835,8.9411,0;3.0697,7.7674,0;.866,6.2604,0;4.0529,7.9496,0;3.0539,4.0945,0;1.0832,10.0281,0;6.7076,5.2672,0;6.5279,9.4508,0;5.1073,9.3238,0;3.6143,6.9287,0;.866,4.5104,0;3.5206,10.5413,0;-.866,3.5104,0;2.5331,5.7464,0;-.634,9.802,0;7.6886,6.6946,0;6.8436,7.7477,0;3.2809,9.3716,0;-2.6507,6.4995,0;3.3276,8.638,0;.866,3.5104,0;1.3629,4.4694,0;.4204,8.4279,0;5.9619,6.8305,0;5.2109,8.3259,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7808,8.8173,0;.0778,8.9304,0;1.9667,9.1454,0;2.358,9.6553,0;-.9594,5.5462,0;-1.3507,6.0561,0;2.1805,8.363,0;2.2678,9.0264,0;.3388,6.9475,0;-1.2126,7.4693,0;2.2063,7.6928,0;-.196,5.2299,0;1.4095,8.5409,0;5.384,6.0198,0;5.3755,7.344,0;2.7161,3.7258,0;3.3917,4.4631,0;3.4225,3.7567,0;.7788,10.4248,0;1.3876,9.6314,0;1.4799,10.3325,0;7.206,5.2279,0;6.2091,5.3064,0;6.6683,4.7687,0;6.9993,9.2839,0;6.0566,9.6177,0;6.6948,9.9221,0;4.916,9.7857,0;5.2987,8.8618,0;5.5693,9.5151,0;4.0337,7.2011,0;3.195,6.6564,0;3.8866,6.5094,0;.366,4.5104,0;1.366,4.5104,0;-3.0194,6.8373,0;3.4443,9.1242,0;

Duplicates ChEBI184109_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184109_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184109_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184109_s0.sdf

Formula	C₃₅H₄₂O₁₄
MW	686.71
InChIKey	YGDMNNDIKAOMNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.68
logP	1.6225
PSA	198.26
MR	166.885
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-524.70921
PM7_Total_Energy_ev	-8998.50194
PM7_Electronic_Energy_ev	-115004.08674
PM7_Dipole_Debye	3.34011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	511.37
PM7_COSMO_Volue_cubic_ang	798.69
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	2.7547885758309487
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S},8~{S},10~{S},11~{R},12~{R},15~{S})-3,4,6,11-tetraacetoxy-2,8-dihydroxy-1,15-dimethyl-9-methylene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC23C(C(=C)C(CC2OC(=O)C)O)C(C4CC(=O)C5(C(C4(CO5)C)(C(C3OC(=O)C)OC(=O)C)O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@]3([C@@]([C@@]2(C)CO3)(O)[C@H]([C@@H]([C@@]2([C@@H]1C(=C)[C@@H](O)C[C@@H]2OC(=O)C)COC(=O)c1ccccc1)OC(=O)C)OC(=O)C)C
InChI	1/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3
InChI_3D	1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23-,24-,26-,27+,28+,29-,30-,32-,33+,34-,35+/m0/s1
AuxInfo	1/0/N:9,29,30,31,32,34,33,1,2,3,4,5,15,16,17,35,7,11,12,13,14,6,20,19,8,21,18,22,23,24,10,26,25,27,28,38,39,40,41,43,36,37,44,45,42,46,47,48,49/E:(9,10)(11,12)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s6;;;;;s8;;;s7;s7s16;s15;s16;s18s20;;s23;s8;s17s20;s18s21s23;s24s25s26;s11;s12;s13;s14;s25;s26;s27;d8;d10;d11;d12;d13;d14;s17s25;s19;s28;s10s35;s11s21;s12s22;s13s23;s14s24;s1;s2;s3;s4;s5;s9;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.1884,7.6345,0;3.3901,9.5499,0;-.3189,8.626,0;0,3.0104,0;2.3166,4.7701,0;.2899,9.4193,0;6.786,6.2641,0;6.1941,8.5081,0;2.4662,9.1672,0;-.8512,6.0343,0;2.5925,8.6462,0;.7355,7.2518,0;-.9817,7.0258,0;2.3357,8.1757,0;.0727,5.6516,0;1.3443,8.0452,0;5.0593,6.4,0;4.8771,7.3832,0;4.1835,8.9411,0;3.0697,7.7674,0;.866,6.2604,0;4.0529,7.9496,0;3.0539,4.0945,0;1.0832,10.0281,0;6.7076,5.2672,0;6.5279,9.4508,0;5.1073,9.3238,0;3.6143,6.9287,0;.866,4.5104,0;3.5206,10.5413,0;-.866,3.5104,0;2.5331,5.7464,0;-.634,9.802,0;7.6886,6.6946,0;6.8436,7.7477,0;3.2809,9.3716,0;-2.6507,6.4995,0;3.3276,8.638,0;.866,3.5104,0;1.3629,4.4694,0;.4204,8.4279,0;5.9619,6.8305,0;5.2109,8.3259,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7808,8.8173,0;.0778,8.9304,0;1.9667,9.1454,0;2.358,9.6553,0;-.9594,5.5462,0;-1.3507,6.0561,0;2.1805,8.363,0;2.2678,9.0264,0;.3388,6.9475,0;-1.2126,7.4693,0;2.2063,7.6928,0;-.196,5.2299,0;1.4095,8.5409,0;5.384,6.0198,0;5.3755,7.344,0;2.7161,3.7258,0;3.3917,4.4631,0;3.4225,3.7567,0;.7788,10.4248,0;1.3876,9.6314,0;1.4799,10.3325,0;7.206,5.2279,0;6.2091,5.3064,0;6.6683,4.7687,0;6.9993,9.2839,0;6.0566,9.6177,0;6.6948,9.9221,0;4.916,9.7857,0;5.2987,8.8618,0;5.5693,9.5151,0;4.0337,7.2011,0;3.195,6.6564,0;3.8866,6.5094,0;.366,4.5104,0;1.366,4.5104,0;-3.0194,6.8373,0;3.4443,9.1242,0;
Duplicates	ChEBI184109_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184109_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184109_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184109_s0.sdf