CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178148_s0 (94301)

Formula C₂₆H₂₄O₇

MW 448.47

InChIKey WQSBCGFYYIWXHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 5.4637

PSA 98.36

MR 125.87

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.53702

PM7_Total_Energy_ev -5583.59841

PM7_Electronic_Energy_ev -49057.10422

PM7_Dipole_Debye 3.2779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 439.49

PM7_COSMO_Volue_cubic_ang 507.84

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.0892066684308017

OPENEYE_Name (15~{S})-11,20-dihydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one

SMILES c1c-2c(cc(c1O)OC)OC(c3c2oc4c5c(cc(c4c3=O)O)OC(C=C5)(C)C)C=C(C)C

Canonical_SMILES COc1cc2O[C@@H](C=C(C)C)c3c(c2cc1O)oc1c(c3=O)c(O)cc2c1C=CC(O2)(C)C

InChI 1/C26H24O7/c1-12(2)8-20-22-23(29)21-16(28)10-18-13(6-7-26(3,4)33-18)24(21)32-25(22)14-9-15(27)19(30-5)11-17(14)31-20/h6-11,20,27-28H,1-5H3

InChI_3D 1S/C26H24O7/c1-12(2)8-20-22-23(29)21-16(28)10-18-13(6-7-26(3,4)33-18)24(21)32-25(22)14-9-15(27)19(30-5)11-17(14)31-20/h6-11,20,27-28H,1-5H3/t20-/m0/s1

AuxInfo 1/0/N:22,23,24,25,26,13,14,18,1,3,2,19,5,4,10,11,7,8,12,20,6,17,16,9,15,21,31,32,27,33,29,28,30/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s5;d5s6;s1;s3d6;s2d10;s5;d13;s4;s6;d15s16;;d18;s17s18;s14;s19;s19;s21;s21;;d16;s9s15;s7s20;s8s21;s10;s11;s12s26;s1;s2;s3;s13;s14;s18;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;/rC:1.752,.0044,0;-.0015,-1.0157,0;6.13,-2.4915,0;1.7555,-1.0151,0;5.2378,-.9861,0;4.3819,-2.5093,0;.8776,-1.5243,0;6.1152,-1.477,0;4.3734,-1.4987,0;.8737,.5068,0;5.2599,-3.0048,0;;5.2211,.0138,0;6.0788,.5308,0;2.6322,-1.5152,0;3.5133,-3.0223,0;2.6378,-2.5245,0;2.4091,-3.8029,0;2.0737,-4.745,0;1.7609,-3.0414,0;6.9619,.0422,0;1.0901,-4.9256,0;2.7218,-5.5065,0;7.5324,1.6966,0;8.6899,-.2345,0;-1.7321,-.0005,0;3.5215,-4.0223,0;3.4972,-1.0056,0;.8807,-2.5368,0;6.9765,-.9628,0;.8707,1.5068,0;5.2695,-4.0048,0;-.8662,.4998,0;2.1841,.256,0;-.4348,-1.2652,0;6.566,-2.7363,0;4.7837,.2561,0;6.0695,1.0307,0;2.9008,-3.7126,0;1.4414,-3.426,0;.9998,-4.4338,0;1.1804,-5.4173,0;.5983,-5.0158,0;2.3411,-5.8306,0;3.1026,-5.1824,0;3.0459,-5.8872,0;7.0597,1.8596,0;8.0051,1.5336,0;7.6954,2.1693,0;8.7689,.2592,0;8.6108,-.7282,0;9.1836,-.3135,0;-1.9822,.4325,0;-1.4819,-.4334,0;-2.165,-.2506,0;.4369,1.7555,0;5.7049,-4.2506,0;

Duplicates ChEBI178148_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178148_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178148_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178148_s0.sdf

Formula	C₂₆H₂₄O₇
MW	448.47
InChIKey	WQSBCGFYYIWXHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	5.4637
PSA	98.36
MR	125.87
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.53702
PM7_Total_Energy_ev	-5583.59841
PM7_Electronic_Energy_ev	-49057.10422
PM7_Dipole_Debye	3.2779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	439.49
PM7_COSMO_Volue_cubic_ang	507.84
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.0892066684308017
OPENEYE_Name	(15~{S})-11,20-dihydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one
SMILES	c1c-2c(cc(c1O)OC)OC(c3c2oc4c5c(cc(c4c3=O)O)OC(C=C5)(C)C)C=C(C)C
Canonical_SMILES	COc1cc2O[C@@H](C=C(C)C)c3c(c2cc1O)oc1c(c3=O)c(O)cc2c1C=CC(O2)(C)C
InChI	1/C26H24O7/c1-12(2)8-20-22-23(29)21-16(28)10-18-13(6-7-26(3,4)33-18)24(21)32-25(22)14-9-15(27)19(30-5)11-17(14)31-20/h6-11,20,27-28H,1-5H3
InChI_3D	1S/C26H24O7/c1-12(2)8-20-22-23(29)21-16(28)10-18-13(6-7-26(3,4)33-18)24(21)32-25(22)14-9-15(27)19(30-5)11-17(14)31-20/h6-11,20,27-28H,1-5H3/t20-/m0/s1
AuxInfo	1/0/N:22,23,24,25,26,13,14,18,1,3,2,19,5,4,10,11,7,8,12,20,6,17,16,9,15,21,31,32,27,33,29,28,30/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s5;d5s6;s1;s3d6;s2d10;s5;d13;s4;s6;d15s16;;d18;s17s18;s14;s19;s19;s21;s21;;d16;s9s15;s7s20;s8s21;s10;s11;s12s26;s1;s2;s3;s13;s14;s18;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;/rC:1.752,.0044,0;-.0015,-1.0157,0;6.13,-2.4915,0;1.7555,-1.0151,0;5.2378,-.9861,0;4.3819,-2.5093,0;.8776,-1.5243,0;6.1152,-1.477,0;4.3734,-1.4987,0;.8737,.5068,0;5.2599,-3.0048,0;;5.2211,.0138,0;6.0788,.5308,0;2.6322,-1.5152,0;3.5133,-3.0223,0;2.6378,-2.5245,0;2.4091,-3.8029,0;2.0737,-4.745,0;1.7609,-3.0414,0;6.9619,.0422,0;1.0901,-4.9256,0;2.7218,-5.5065,0;7.5324,1.6966,0;8.6899,-.2345,0;-1.7321,-.0005,0;3.5215,-4.0223,0;3.4972,-1.0056,0;.8807,-2.5368,0;6.9765,-.9628,0;.8707,1.5068,0;5.2695,-4.0048,0;-.8662,.4998,0;2.1841,.256,0;-.4348,-1.2652,0;6.566,-2.7363,0;4.7837,.2561,0;6.0695,1.0307,0;2.9008,-3.7126,0;1.4414,-3.426,0;.9998,-4.4338,0;1.1804,-5.4173,0;.5983,-5.0158,0;2.3411,-5.8306,0;3.1026,-5.1824,0;3.0459,-5.8872,0;7.0597,1.8596,0;8.0051,1.5336,0;7.6954,2.1693,0;8.7689,.2592,0;8.6108,-.7282,0;9.1836,-.3135,0;-1.9822,.4325,0;-1.4819,-.4334,0;-2.165,-.2506,0;.4369,1.7555,0;5.7049,-4.2506,0;
Duplicates	ChEBI178148_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178148_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178148_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178148_s0.sdf