CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6918 (3136)

Formula C₃₈H₃₈O₁₀

MW 654.71

InChIKey DLEDLHFNQDHEOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 12

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 3.1242

PSA 144.28

MR 171.627

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.46178

PM7_Total_Energy_ev -8129.73671

PM7_Electronic_Energy_ev -94010.85925

PM7_Dipole_Debye 1.37785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 590.23

PM7_COSMO_Volue_cubic_ang 754.39

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 3.2598464585834335

OPENEYE_Name [(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{S},17~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl] (2~{E},4~{E})-5-phenylpenta-2,4-dienoate

SMILES c1ccc(cc1)C=CC=CC(=O)OC2C(C34C5C=C(C(=O)C5(C(C6(C(C3C7C2(OC(O7)(O4)c8ccccc8)C(=C)C)O6)CO)O)O)C)C

Canonical_SMILES OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1

InChI 1/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3

InChI_3D 1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1

AuxInfo 1/0/N:16,36,35,37,1,2,3,4,5,6,18,19,7,8,17,9,10,20,13,38,21,14,25,11,12,23,22,24,15,28,27,26,29,34,31,32,33,30,47,40,39,45,46,48,42,41,43,44/E:(7,8)(9,10)(13,14)(16,17)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;s11;w17;s18;w19;d16;s20;s13;;;s24;s24;s25;;s12;s15s23s29;s21s26s28;s23s24s25;s27s29;s14;s21;s25;s34;d15;d22;s26s30;s27s34;s30s32;s30s33;s29;s31;s38;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s45;s46;s47;/rC:;-4.3674,-1.2264,0;-.8675,.4975,0;.8675,.4975,0;-5.3062,-1.5712,0;-4.1909,-.2421,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0762,-.925,0;-4.961,.404,0;0,2.0104,0;-5.9075,.0658,0;-6.6618,6.1843,0;-7.1135,7.0764,0;-8.1016,6.9224,0;-8.1691,2.2003,0;0,3.7604,0;-.866,4.2604,0;-1.7321,3.7604,0;-2.5981,4.2604,0;-7.2078,1.9247,0;-3.4641,3.7604,0;-7.3706,5.4789,0;-7.8153,3.7327,0;-6.1877,4.3251,0;-7.4733,2.793,0;-8.815,3.7576,0;-5.8457,3.3854,0;-9.172,5.5238,0;-7.2481,1.1907,0;-8.2605,5.9351,0;-6.4885,2.6194,0;-7.1725,4.4987,0;-9.4188,4.5548,0;-6.3152,8.6337,0;-6.9659,.9544,0;-5.2029,4.4987,0;-11.0777,5.1121,0;-8.807,7.6313,0;-3.4641,2.7604,0;-7.9427,1.9101,0;-9.8072,3.6333,0;-6.3493,1.6291,0;-7.5237,.2295,0;-9.3702,6.504,0;-8.2854,4.9354,0;-12.0256,5.4306,0;-4.3301,4.2604,0;0,-.5,0;-3.9844,-1.5478,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3923,-2.0637,0;-3.7208,-.0718,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5455,-1.0974,0;-4.8727,.8962,0;-6.1681,6.1048,0;-8.5287,1.853,0;-8.29,2.6855,0;.433,4.0104,0;-.866,4.7604,0;-1.7321,3.2604,0;-2.5981,4.7604,0;-6.8921,5.3339,0;-8.0209,4.1884,0;-6.1877,4.8251,0;-7.1519,3.176,0;-8.7901,3.2582,0;-5.5243,3.0024,0;-9.6719,5.5363,0;-6.7601,8.8618,0;-5.8702,8.4056,0;-6.0871,9.0786,0;-6.4807,1.0754,0;-7.451,.8334,0;-6.8449,.4693,0;-5.2897,4.9911,0;-5.1161,4.0063,0;-4.7105,4.5856,0;-11.2369,4.6381,0;-10.9184,5.5861,0;-9.8441,6.6632,0;-8.7246,4.6963,0;-12.4005,5.0998,0;

Duplicates ChEBI6918

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6918.sdf

Formula	C₃₈H₃₈O₁₀
MW	654.71
InChIKey	DLEDLHFNQDHEOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	12
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	3.1242
PSA	144.28
MR	171.627
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.46178
PM7_Total_Energy_ev	-8129.73671
PM7_Electronic_Energy_ev	-94010.85925
PM7_Dipole_Debye	1.37785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	590.23
PM7_COSMO_Volue_cubic_ang	754.39
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	3.2598464585834335
OPENEYE_Name	[(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{S},17~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl] (2~{E},4~{E})-5-phenylpenta-2,4-dienoate
SMILES	c1ccc(cc1)C=CC=CC(=O)OC2C(C34C5C=C(C(=O)C5(C(C6(C(C3C7C2(OC(O7)(O4)c8ccccc8)C(=C)C)O6)CO)O)O)C)C
Canonical_SMILES	OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1
InChI	1/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3
InChI_3D	1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1
AuxInfo	1/0/N:16,36,35,37,1,2,3,4,5,6,18,19,7,8,17,9,10,20,13,38,21,14,25,11,12,23,22,24,15,28,27,26,29,34,31,32,33,30,47,40,39,45,46,48,42,41,43,44/E:(7,8)(9,10)(13,14)(16,17)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;s11;w17;s18;w19;d16;s20;s13;;;s24;s24;s25;;s12;s15s23s29;s21s26s28;s23s24s25;s27s29;s14;s21;s25;s34;d15;d22;s26s30;s27s34;s30s32;s30s33;s29;s31;s38;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s45;s46;s47;/rC:;-4.3674,-1.2264,0;-.8675,.4975,0;.8675,.4975,0;-5.3062,-1.5712,0;-4.1909,-.2421,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0762,-.925,0;-4.961,.404,0;0,2.0104,0;-5.9075,.0658,0;-6.6618,6.1843,0;-7.1135,7.0764,0;-8.1016,6.9224,0;-8.1691,2.2003,0;0,3.7604,0;-.866,4.2604,0;-1.7321,3.7604,0;-2.5981,4.2604,0;-7.2078,1.9247,0;-3.4641,3.7604,0;-7.3706,5.4789,0;-7.8153,3.7327,0;-6.1877,4.3251,0;-7.4733,2.793,0;-8.815,3.7576,0;-5.8457,3.3854,0;-9.172,5.5238,0;-7.2481,1.1907,0;-8.2605,5.9351,0;-6.4885,2.6194,0;-7.1725,4.4987,0;-9.4188,4.5548,0;-6.3152,8.6337,0;-6.9659,.9544,0;-5.2029,4.4987,0;-11.0777,5.1121,0;-8.807,7.6313,0;-3.4641,2.7604,0;-7.9427,1.9101,0;-9.8072,3.6333,0;-6.3493,1.6291,0;-7.5237,.2295,0;-9.3702,6.504,0;-8.2854,4.9354,0;-12.0256,5.4306,0;-4.3301,4.2604,0;0,-.5,0;-3.9844,-1.5478,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3923,-2.0637,0;-3.7208,-.0718,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5455,-1.0974,0;-4.8727,.8962,0;-6.1681,6.1048,0;-8.5287,1.853,0;-8.29,2.6855,0;.433,4.0104,0;-.866,4.7604,0;-1.7321,3.2604,0;-2.5981,4.7604,0;-6.8921,5.3339,0;-8.0209,4.1884,0;-6.1877,4.8251,0;-7.1519,3.176,0;-8.7901,3.2582,0;-5.5243,3.0024,0;-9.6719,5.5363,0;-6.7601,8.8618,0;-5.8702,8.4056,0;-6.0871,9.0786,0;-6.4807,1.0754,0;-7.451,.8334,0;-6.8449,.4693,0;-5.2897,4.9911,0;-5.1161,4.0063,0;-4.7105,4.5856,0;-11.2369,4.6381,0;-10.9184,5.5861,0;-9.8441,6.6632,0;-8.7246,4.6963,0;-12.4005,5.0998,0;
Duplicates	ChEBI6918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6918.sdf