CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195289 (108428)

Formula C₂₀H₂₆O₅

MW 346.42

InChIKey WHHWCKOXIJBKTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.2594

PSA 57.15

MR 93.241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.86292

PM7_Total_Energy_ev -4284.86883

PM7_Electronic_Energy_ev -36033.1769

PM7_Dipole_Debye 5.30971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev 0.333

PM7_COSMO_Area_square_ang 347.86

PM7_COSMO_Volue_cubic_ang 409.31

PM7_Electron_Affinity_ev -0.333

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 1.9514503520739355

OPENEYE_Name (5~{R},8~{R},9~{R},15~{R},16~{R},19~{R})-5,8,16,19-tetramethyl-4,6,18,20-tetraoxapentacyclo[11.7.0.0^{3,11}.0^{5,9}.0^{15,19}]icosa-1(13),2,11-trien-12-ol

SMILES c1c2c(c(c3c1OC4(C(C3)C(CO4)C)C)O)CC5C(COC5(O2)C)C

Canonical_SMILES C[C@H]1CO[C@]2([C@@H]1Cc1c(O2)cc2c(c1O)C[C@H]1[C@](O2)(C)OC[C@@H]1C)C

InChI 1/C20H26O5/c1-10-8-22-19(3)14(10)5-12-16(24-19)7-17-13(18(12)21)6-15-11(2)9-23-20(15,4)25-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3

InChI_3D 1S/C20H26O5/c1-10-8-22-19(3)14(10)5-12-16(24-19)7-17-13(18(12)21)6-15-11(2)9-23-20(15,4)25-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3/t10-,11-,14+,15+,19+,20+/m0/s1

AuxInfo 1/0/N:17,18,19,20,7,8,1,9,10,13,14,2,3,11,12,4,5,6,15,16,25,23,24,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;;;s7;s8;s9s11;s10s12;s11;s12;s13;s14;s15;s16;s4s15;s5s16;s9s15;s10s16;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:;0,1.7321,0;1.5,.866,0;-.5,.866,0;1,0,0;1,1.7321,0;-.5,2.5981,0;2.5,.866,0;-3.0827,2.9345,0;4.0827,-1.2024,0;-1.5,2.5981,0;3,0,0;-2.1691,3.3412,0;3.9781,-.2079,0;-2,1.7321,0;2.5,-.866,0;-.7534,4.3698,0;4.1611,1.5325,0;-3.0286,.3163,0;2.0933,-1.7796,0;-1.5,.866,0;1.5,-.866,0;-2.9781,1.94,0;3.1691,-1.6092,0;1.5,2.5981,0;-.25,-.433,0;-.5868,3.0905,0;-.0302,2.7691,0;2.4132,1.3584,0;2.9698,1.037,0;-3.5717,2.8305,0;-3.2372,3.41,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.25,2.1651,0;2.5,0,0;-2.4191,3.7742,0;4.4781,-.2079,0;-1.0472,4.7744,0;-.4595,3.9653,0;-.3488,4.6637,0;3.6638,1.5848,0;4.6583,1.4802,0;4.2133,2.0298,0;-2.6241,.0224,0;-3.4331,.6102,0;-3.3225,-.0882,0;1.6365,-1.5762,0;2.55,-1.9829,0;1.8899,-2.2363,0;1.25,3.0311,0;

Duplicates ChEBI195289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195289.sdf

Formula	C₂₀H₂₆O₅
MW	346.42
InChIKey	WHHWCKOXIJBKTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.2594
PSA	57.15
MR	93.241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.86292
PM7_Total_Energy_ev	-4284.86883
PM7_Electronic_Energy_ev	-36033.1769
PM7_Dipole_Debye	5.30971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	0.333
PM7_COSMO_Area_square_ang	347.86
PM7_COSMO_Volue_cubic_ang	409.31
PM7_Electron_Affinity_ev	-0.333
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	1.9514503520739355
OPENEYE_Name	(5~{R},8~{R},9~{R},15~{R},16~{R},19~{R})-5,8,16,19-tetramethyl-4,6,18,20-tetraoxapentacyclo[11.7.0.0^{3,11}.0^{5,9}.0^{15,19}]icosa-1(13),2,11-trien-12-ol
SMILES	c1c2c(c(c3c1OC4(C(C3)C(CO4)C)C)O)CC5C(COC5(O2)C)C
Canonical_SMILES	C[C@H]1CO[C@]2([C@@H]1Cc1c(O2)cc2c(c1O)C[C@H]1[C@](O2)(C)OC[C@@H]1C)C
InChI	1/C20H26O5/c1-10-8-22-19(3)14(10)5-12-16(24-19)7-17-13(18(12)21)6-15-11(2)9-23-20(15,4)25-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3
InChI_3D	1S/C20H26O5/c1-10-8-22-19(3)14(10)5-12-16(24-19)7-17-13(18(12)21)6-15-11(2)9-23-20(15,4)25-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3/t10-,11-,14+,15+,19+,20+/m0/s1
AuxInfo	1/0/N:17,18,19,20,7,8,1,9,10,13,14,2,3,11,12,4,5,6,15,16,25,23,24,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;;;s7;s8;s9s11;s10s12;s11;s12;s13;s14;s15;s16;s4s15;s5s16;s9s15;s10s16;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:;0,1.7321,0;1.5,.866,0;-.5,.866,0;1,0,0;1,1.7321,0;-.5,2.5981,0;2.5,.866,0;-3.0827,2.9345,0;4.0827,-1.2024,0;-1.5,2.5981,0;3,0,0;-2.1691,3.3412,0;3.9781,-.2079,0;-2,1.7321,0;2.5,-.866,0;-.7534,4.3698,0;4.1611,1.5325,0;-3.0286,.3163,0;2.0933,-1.7796,0;-1.5,.866,0;1.5,-.866,0;-2.9781,1.94,0;3.1691,-1.6092,0;1.5,2.5981,0;-.25,-.433,0;-.5868,3.0905,0;-.0302,2.7691,0;2.4132,1.3584,0;2.9698,1.037,0;-3.5717,2.8305,0;-3.2372,3.41,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.25,2.1651,0;2.5,0,0;-2.4191,3.7742,0;4.4781,-.2079,0;-1.0472,4.7744,0;-.4595,3.9653,0;-.3488,4.6637,0;3.6638,1.5848,0;4.6583,1.4802,0;4.2133,2.0298,0;-2.6241,.0224,0;-3.4331,.6102,0;-3.3225,-.0882,0;1.6365,-1.5762,0;2.55,-1.9829,0;1.8899,-2.2363,0;1.25,3.0311,0;
Duplicates	ChEBI195289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195289.sdf