CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00654 (714)

Formula C₂₆H₄₀O₅

MW 432.6

InChIKey GGXICVAJURFBLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.1864

PSA 86.99

MR 124.923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.37377

PM7_Total_Energy_ev -5211.38144

PM7_Electronic_Energy_ev -49273.3808

PM7_Dipole_Debye 4.65734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev 0.465

PM7_COSMO_Area_square_ang 474.77

PM7_COSMO_Volue_cubic_ang 579.83

PM7_Electron_Affinity_ev -0.465

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 1.990961093990755

OPENEYE_Name isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(3~{R})-3-hydroxy-5-phenyl-pentyl]cyclopentyl]hept-5-enoate

SMILES c1ccc(cc1)CCC(CCC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)O

Canonical_SMILES O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O

InChI 1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3

InChI_3D 1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1

AuxInfo 1/0/N:15,16,8,19,1,2,3,7,23,4,5,18,20,17,22,24,21,10,25,6,26,11,12,13,14,9,30,28,29,27,31/E:(1,2)(6,7)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;s10s11;s10s12;;;s6;s7s11;s8;s9;s12;s17;s19s20;s21;s15s16;s22s24;d9;s13;s14;s26;s9s25;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.6109,7.8051,0;3.8182,6.8269,0;7.6216,5.5884,0;.6579,10.2428,0;.996,8.6566,0;0,8.7604,0;1.4047,9.5711,0;-.2062,9.7389,0;9.0894,5.2513,0;8.4701,3.3496,0;0,3.0104,0;2.66,8.1148,0;4.769,6.5172,0;6.6707,5.898,0;0,7.0104,0;0,4.0104,0;5.7199,6.2076,0;0,6.0104,0;8.7797,4.3004,0;0,5.0104,0;8.3652,6.257,0;2.4335,10.9867,0;-1.8704,9.1977,0;-1,5.0104,0;7.8289,4.6101,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9827,8.1395,0;3.4464,6.4925,0;.3628,10.6464,0;1.0289,10.578,0;.8921,8.1675,0;-.4973,8.7086,0;1.8375,9.3207,0;-.4106,10.1952,0;9.5648,5.0965,0;8.6139,5.4061,0;9.2442,5.7267,0;7.9947,3.5044,0;8.9455,3.1948,0;8.3153,2.8742,0;-.5,3.0104,0;.5,3.0104,0;2.5052,7.6393,0;2.8148,8.5902,0;4.9238,6.9927,0;4.6142,6.0418,0;6.5159,5.4225,0;6.8255,6.3734,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;5.8747,6.683,0;5.5651,5.7322,0;.5,6.0104,0;-.5,6.0104,0;9.2552,4.1456,0;.5,5.0104,0;2.9307,10.9344,0;-2.2421,9.5322,0;-1.25,4.5774,0;

Duplicates DB00654

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00654.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00654.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00654.sdf

Formula	C₂₆H₄₀O₅
MW	432.6
InChIKey	GGXICVAJURFBLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.1864
PSA	86.99
MR	124.923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.37377
PM7_Total_Energy_ev	-5211.38144
PM7_Electronic_Energy_ev	-49273.3808
PM7_Dipole_Debye	4.65734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	0.465
PM7_COSMO_Area_square_ang	474.77
PM7_COSMO_Volue_cubic_ang	579.83
PM7_Electron_Affinity_ev	-0.465
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	1.990961093990755
OPENEYE_Name	isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(3~{R})-3-hydroxy-5-phenyl-pentyl]cyclopentyl]hept-5-enoate
SMILES	c1ccc(cc1)CCC(CCC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)O
Canonical_SMILES	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O
InChI	1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3
InChI_3D	1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1
AuxInfo	1/0/N:15,16,8,19,1,2,3,7,23,4,5,18,20,17,22,24,21,10,25,6,26,11,12,13,14,9,30,28,29,27,31/E:(1,2)(6,7)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;s10s11;s10s12;;;s6;s7s11;s8;s9;s12;s17;s19s20;s21;s15s16;s22s24;d9;s13;s14;s26;s9s25;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.6109,7.8051,0;3.8182,6.8269,0;7.6216,5.5884,0;.6579,10.2428,0;.996,8.6566,0;0,8.7604,0;1.4047,9.5711,0;-.2062,9.7389,0;9.0894,5.2513,0;8.4701,3.3496,0;0,3.0104,0;2.66,8.1148,0;4.769,6.5172,0;6.6707,5.898,0;0,7.0104,0;0,4.0104,0;5.7199,6.2076,0;0,6.0104,0;8.7797,4.3004,0;0,5.0104,0;8.3652,6.257,0;2.4335,10.9867,0;-1.8704,9.1977,0;-1,5.0104,0;7.8289,4.6101,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9827,8.1395,0;3.4464,6.4925,0;.3628,10.6464,0;1.0289,10.578,0;.8921,8.1675,0;-.4973,8.7086,0;1.8375,9.3207,0;-.4106,10.1952,0;9.5648,5.0965,0;8.6139,5.4061,0;9.2442,5.7267,0;7.9947,3.5044,0;8.9455,3.1948,0;8.3153,2.8742,0;-.5,3.0104,0;.5,3.0104,0;2.5052,7.6393,0;2.8148,8.5902,0;4.9238,6.9927,0;4.6142,6.0418,0;6.5159,5.4225,0;6.8255,6.3734,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;5.8747,6.683,0;5.5651,5.7322,0;.5,6.0104,0;-.5,6.0104,0;9.2552,4.1456,0;.5,5.0104,0;2.9307,10.9344,0;-2.2421,9.5322,0;-1.25,4.5774,0;
Duplicates	DB00654
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00654.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00654.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00654.sdf