CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191791_s0 (105544)

Formula C₂₉H₄₄O₁₁

MW 568.66

InChIKey HVJMGXBLFUQCGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.93

logP 0.8809

PSA 153.37

MR 140.836

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.34541

PM7_Total_Energy_ev -7402.33123

PM7_Electronic_Energy_ev -85173.87008

PM7_Dipole_Debye 3.84064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 469.24

PM7_COSMO_Volue_cubic_ang 659.02

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.5703463203463204

OPENEYE_Name (1~{S},2~{R},6~{R},7~{R},9~{R},11~{R},13~{S},16~{S},17~{R})-4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-dien-3-one

SMILES C1=C(C(=O)C2(C(C1C)CC3C4(C2C(C(=C(C4CC(O3)OC)C)OC)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC

Canonical_SMILES CO[C@@H]1O[C@@H]2C[C@@H]3[C@@H](C)C=C(C(=O)[C@]3([C@@H]3[C@]2([C@H](C1)C(=C([C@H]3O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)OC)C)C)C)OC

InChI 1/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3

InChI_3D 1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3/t12-,14+,15+,17-,18+,19+,20-,21-,22-,24+,25-,27+,28-,29+/m0/s1

AuxInfo 1/0/N:23,22,25,24,26,28,27,1,7,6,29,8,3,11,9,2,17,13,18,15,14,16,4,10,12,5,19,21,20,36,34,33,35,30,37,40,38,32,31,39/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;;;s1;s3s6;s4;s7s8;s10;s7;;s14;s14;s15;s6;s16;s5s11s12;s9s12s13;s3;s8;s20;s21;;;;s17;d5;s13s18;s17s19;s14;s15;s16;s29;s2s26;s4s27;s10s19;s18s28;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;s34;s35;s36;/rC:;.0014,1.0126,0;4.3484,2.5419,0;3.473,3.0368,0;.8727,1.5179,0;5.2458,1.0402,0;2.6248,-.4979,0;.8749,-.5054,0;4.3547,1.5371,0;2.604,2.5267,0;1.7493,.005,0;2.6179,1.524,0;3.4985,.0102,0;1.0265,5.8975,0;.1618,5.3952,0;1.8968,5.4047,0;.1673,4.39,0;5.2552,.0208,0;1.9023,4.3996,0;1.7483,1.0172,0;3.4933,1.0293,0;5.2106,3.0485,0;.2332,-1.2724,0;2.6156,.5194,0;3.4842,2.0293,0;-.865,2.5124,0;4.3268,4.5438,0;7.9595,.5198,0;-1.5572,4.6878,0;.8697,2.5179,0;4.3788,-.4915,0;1.0376,3.8871,0;2.1427,7.2453,0;-.4426,7.0375,0;2.8827,5.2375,0;-2.5426,4.858,0;-.8648,1.5124,0;3.4649,4.0368,0;2.2531,3.4631,0;6.9761,.3384,0;-.4332,-.2496,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;1.1975,-.8874,0;4.3607,1.0371,0;2.1126,2.4341,0;1.3156,.2538,0;2.1827,1.7701,0;3.9302,.2625,0;.7034,6.279,0;-.3302,5.3062,0;2.0643,5.8758,0;-.003,3.9199,0;5.4293,-.4479,0;2.394,4.4901,0;4.9573,3.4796,0;5.4639,2.6174,0;5.6417,3.3018,0;.6167,-1.5932,0;-.1503,-.9515,0;-.0876,-1.6558,0;2.8645,.953,0;2.3667,.0858,0;3.0492,.2705,0;3.9841,2.0338,0;2.9842,2.0247,0;3.4796,2.5292,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;7.8688,1.0115,0;8.0503,.0281,0;8.4512,.6106,0;-1.4721,5.1806,0;-1.6423,4.1951,0;1.9687,7.714,0;-.9353,7.1226,0;3.2016,5.6225,0;-2.7152,5.3273,0;

Duplicates ChEBI191791_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191791_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191791_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191791_s0.sdf

Formula	C₂₉H₄₄O₁₁
MW	568.66
InChIKey	HVJMGXBLFUQCGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.93
logP	0.8809
PSA	153.37
MR	140.836
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.34541
PM7_Total_Energy_ev	-7402.33123
PM7_Electronic_Energy_ev	-85173.87008
PM7_Dipole_Debye	3.84064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	469.24
PM7_COSMO_Volue_cubic_ang	659.02
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.5703463203463204
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R},9~{R},11~{R},13~{S},16~{S},17~{R})-4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-dien-3-one
SMILES	C1=C(C(=O)C2(C(C1C)CC3C4(C2C(C(=C(C4CC(O3)OC)C)OC)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC
Canonical_SMILES	CO[C@@H]1O[C@@H]2C[C@@H]3[C@@H](C)C=C(C(=O)[C@]3([C@@H]3[C@]2([C@H](C1)C(=C([C@H]3O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)OC)C)C)C)OC
InChI	1/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3
InChI_3D	1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3/t12-,14+,15+,17-,18+,19+,20-,21-,22-,24+,25-,27+,28-,29+/m0/s1
AuxInfo	1/0/N:23,22,25,24,26,28,27,1,7,6,29,8,3,11,9,2,17,13,18,15,14,16,4,10,12,5,19,21,20,36,34,33,35,30,37,40,38,32,31,39/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;;;s1;s3s6;s4;s7s8;s10;s7;;s14;s14;s15;s6;s16;s5s11s12;s9s12s13;s3;s8;s20;s21;;;;s17;d5;s13s18;s17s19;s14;s15;s16;s29;s2s26;s4s27;s10s19;s18s28;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;s34;s35;s36;/rC:;.0014,1.0126,0;4.3484,2.5419,0;3.473,3.0368,0;.8727,1.5179,0;5.2458,1.0402,0;2.6248,-.4979,0;.8749,-.5054,0;4.3547,1.5371,0;2.604,2.5267,0;1.7493,.005,0;2.6179,1.524,0;3.4985,.0102,0;1.0265,5.8975,0;.1618,5.3952,0;1.8968,5.4047,0;.1673,4.39,0;5.2552,.0208,0;1.9023,4.3996,0;1.7483,1.0172,0;3.4933,1.0293,0;5.2106,3.0485,0;.2332,-1.2724,0;2.6156,.5194,0;3.4842,2.0293,0;-.865,2.5124,0;4.3268,4.5438,0;7.9595,.5198,0;-1.5572,4.6878,0;.8697,2.5179,0;4.3788,-.4915,0;1.0376,3.8871,0;2.1427,7.2453,0;-.4426,7.0375,0;2.8827,5.2375,0;-2.5426,4.858,0;-.8648,1.5124,0;3.4649,4.0368,0;2.2531,3.4631,0;6.9761,.3384,0;-.4332,-.2496,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;1.1975,-.8874,0;4.3607,1.0371,0;2.1126,2.4341,0;1.3156,.2538,0;2.1827,1.7701,0;3.9302,.2625,0;.7034,6.279,0;-.3302,5.3062,0;2.0643,5.8758,0;-.003,3.9199,0;5.4293,-.4479,0;2.394,4.4901,0;4.9573,3.4796,0;5.4639,2.6174,0;5.6417,3.3018,0;.6167,-1.5932,0;-.1503,-.9515,0;-.0876,-1.6558,0;2.8645,.953,0;2.3667,.0858,0;3.0492,.2705,0;3.9841,2.0338,0;2.9842,2.0247,0;3.4796,2.5292,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;7.8688,1.0115,0;8.0503,.0281,0;8.4512,.6106,0;-1.4721,5.1806,0;-1.6423,4.1951,0;1.9687,7.714,0;-.9353,7.1226,0;3.2016,5.6225,0;-2.7152,5.3273,0;
Duplicates	ChEBI191791_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191791_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191791_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191791_s0.sdf