CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195282 (108425)

Formula C₂₀H₂₆O₅

MW 346.42

InChIKey CCNANHBVUNZCKA-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 -214.73877

PM7_Total_Energy_ev -4284.92799

PM7_Electronic_Energy_ev -36552.09592

PM7_Dipole_Debye 1.74083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 347.88

PM7_COSMO_Volue_cubic_ang 410.89

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -4.191

PM7_Electronigativity_ev 4.191

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 1.935693299537139

OPENEYE_Name (4~{R},7~{R},8~{R},15~{R},18~{R},19~{R})-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1,10,12-trien-11-ol

SMILES c1c2c(c3c(c1O)CC4C(COC4(O3)C)C)CC5C(COC5(O2)C)C

Canonical_SMILES C[C@H]1CO[C@]2([C@@H]1Cc1c(O)cc3c(c1O2)C[C@H]1[C@](O3)(C)OC[C@@H]1C)C

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

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

AuxInfo 1/0/N:18,17,19,20,8,7,1,9,10,14,13,3,2,12,11,6,4,5,15,16,25,23,24,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;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,-1.7321,0;1,0,0;-.5,-2.5981,0;2.5,-.866,0;-3.0827,-2.9345,0;4.0827,-2.9345,0;-1.5,-2.5981,0;3,-1.7321,0;-2.1691,-3.3412,0;3.9781,-1.94,0;-2,-1.7321,0;2.5,-2.5981,0;-.7534,-4.3698,0;4.1611,-.1995,0;-3.0286,-.3163,0;1.7882,-4.1968,0;-1.5,-.866,0;1.5,-2.5981,0;-2.9781,-1.94,0;3.1691,-3.3412,0;1.5,.866,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.4132,-.3736,0;2.9698,-.695,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;4.5717,-2.8305,0;4.2372,-3.41,0;-1.25,-2.1651,0;3.2034,-2.1888,0;-2.4191,-3.7742,0;4.4781,-1.94,0;-.4595,-3.9653,0;-.3488,-4.6637,0;-1.0472,-4.7744,0;4.6583,-.2518,0;3.6638,-.1473,0;4.2133,.2977,0;-3.4331,-.6102,0;-2.6241,-.0224,0;-3.3225,.0882,0;1.3314,-3.9934,0;2.245,-4.4001,0;1.5848,-4.6536,0;1.25,1.299,0;

Duplicates ChEBI195282

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195282.sdf

Formula	C₂₀H₂₆O₅
MW	346.42
InChIKey	CCNANHBVUNZCKA-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	-214.73877
PM7_Total_Energy_ev	-4284.92799
PM7_Electronic_Energy_ev	-36552.09592
PM7_Dipole_Debye	1.74083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	347.88
PM7_COSMO_Volue_cubic_ang	410.89
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-4.191
PM7_Electronigativity_ev	4.191
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	1.935693299537139
OPENEYE_Name	(4~{R},7~{R},8~{R},15~{R},18~{R},19~{R})-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1,10,12-trien-11-ol
SMILES	c1c2c(c3c(c1O)CC4C(COC4(O3)C)C)CC5C(COC5(O2)C)C
Canonical_SMILES	C[C@H]1CO[C@]2([C@@H]1Cc1c(O)cc3c(c1O2)C[C@H]1[C@](O3)(C)OC[C@@H]1C)C
InChI	1/C20H26O5/c1-10-9-23-20(4)14(10)5-12-16(21)7-17-13(18(12)25-20)6-15-11(2)8-22-19(15,3)24-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3
InChI_3D	1S/C20H26O5/c1-10-9-23-20(4)14(10)5-12-16(21)7-17-13(18(12)25-20)6-15-11(2)8-22-19(15,3)24-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3/t10-,11-,14+,15+,19+,20+/m0/s1
AuxInfo	1/0/N:18,17,19,20,8,7,1,9,10,14,13,3,2,12,11,6,4,5,15,16,25,23,24,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;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,-1.7321,0;1,0,0;-.5,-2.5981,0;2.5,-.866,0;-3.0827,-2.9345,0;4.0827,-2.9345,0;-1.5,-2.5981,0;3,-1.7321,0;-2.1691,-3.3412,0;3.9781,-1.94,0;-2,-1.7321,0;2.5,-2.5981,0;-.7534,-4.3698,0;4.1611,-.1995,0;-3.0286,-.3163,0;1.7882,-4.1968,0;-1.5,-.866,0;1.5,-2.5981,0;-2.9781,-1.94,0;3.1691,-3.3412,0;1.5,.866,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.4132,-.3736,0;2.9698,-.695,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;4.5717,-2.8305,0;4.2372,-3.41,0;-1.25,-2.1651,0;3.2034,-2.1888,0;-2.4191,-3.7742,0;4.4781,-1.94,0;-.4595,-3.9653,0;-.3488,-4.6637,0;-1.0472,-4.7744,0;4.6583,-.2518,0;3.6638,-.1473,0;4.2133,.2977,0;-3.4331,-.6102,0;-2.6241,-.0224,0;-3.3225,.0882,0;1.3314,-3.9934,0;2.245,-4.4001,0;1.5848,-4.6536,0;1.25,1.299,0;
Duplicates	ChEBI195282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195282.sdf