CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04324 (4635)

Formula C₁₆H₂₆O₅

MW 298.38

InChIKey UOXVFQCRPDLSFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 1.3602

PSA 79.29

MR 79.1316

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.50119

PM7_Total_Energy_ev -3791.91821

PM7_Electronic_Energy_ev -29746.37176

PM7_Dipole_Debye 5.66019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 317.51

PM7_COSMO_Volue_cubic_ang 384.9

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 10.191

PM7_Global_Hardness_ev 5.0955

PM7_Global_Softness_ev 0.19625159454420568

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.273875

PM7_Electrophilicity_ev 1.8189903100775193

OPENEYE_Name (2~{S},3~{R},4~{R})-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2~{S},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexanone

SMILES C1(=O)CCC(C(C1OC)(C2(C(O2)CC=C(C)C)C)O)(C)O

Canonical_SMILES CO[C@@H]1C(=O)CC[C@@]([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)(C)O

InChI 1/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3

InChI_3D 1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1

AuxInfo 1/0/N:11,12,14,13,15,2,16,4,5,3,1,7,6,10,9,8,17,20,19,21,18/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;s1;;s6;s7s8;s5s8;s3;s3;s9;s10;;s2s7;d1;s7s9;s8;s10;s6s15;s2;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:4.1516,1.4578,0;-1.8799,.6827,0;-2.0542,1.6674,0;3.6582,2.3276,0;2.653,2.3323,0;3.6501,.5927,0;;2.6449,.5973,0;1,0,0;2.1412,1.4672,0;-2.9942,2.0087,0;-1.2887,2.3107,0;1.3033,-1.7235,0;.8081,2.6009,0;5.5276,-.0965,0;-.9399,.3413,0;5.1516,1.4532,0;.5,.8682,0;2.9441,-1.1269,0;1.3735,.8265,0;4.5888,.2481,0;-2.2627,.361,0;4.1291,2.4956,0;3.5741,2.8205,0;2.7431,2.8241,0;2.1846,2.5074,0;3.5614,.1006,0;-.0866,-.4924,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-3.4642,2.1794,0;-1.6103,2.6935,0;-.967,1.9279,0;-.9059,2.6324,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;1.1321,2.9818,0;.4842,2.2201,0;.4273,2.9249,0;5.6999,.3729,0;5.3553,-.5659,0;5.997,-.2688,0;-.7693,.8113,0;-1.1106,-.1286,0;3.4135,-1.2992,0;1.459,.3338,0;

Duplicates DB04324

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04324.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04324.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04324.sdf

Formula	C₁₆H₂₆O₅
MW	298.38
InChIKey	UOXVFQCRPDLSFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	1.3602
PSA	79.29
MR	79.1316
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.50119
PM7_Total_Energy_ev	-3791.91821
PM7_Electronic_Energy_ev	-29746.37176
PM7_Dipole_Debye	5.66019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	317.51
PM7_COSMO_Volue_cubic_ang	384.9
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	10.191
PM7_Global_Hardness_ev	5.0955
PM7_Global_Softness_ev	0.19625159454420568
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.273875
PM7_Electrophilicity_ev	1.8189903100775193
OPENEYE_Name	(2~{S},3~{R},4~{R})-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2~{S},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexanone
SMILES	C1(=O)CCC(C(C1OC)(C2(C(O2)CC=C(C)C)C)O)(C)O
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@@]([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)(C)O
InChI	1/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3
InChI_3D	1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
AuxInfo	1/0/N:11,12,14,13,15,2,16,4,5,3,1,7,6,10,9,8,17,20,19,21,18/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;s1;;s6;s7s8;s5s8;s3;s3;s9;s10;;s2s7;d1;s7s9;s8;s10;s6s15;s2;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:4.1516,1.4578,0;-1.8799,.6827,0;-2.0542,1.6674,0;3.6582,2.3276,0;2.653,2.3323,0;3.6501,.5927,0;;2.6449,.5973,0;1,0,0;2.1412,1.4672,0;-2.9942,2.0087,0;-1.2887,2.3107,0;1.3033,-1.7235,0;.8081,2.6009,0;5.5276,-.0965,0;-.9399,.3413,0;5.1516,1.4532,0;.5,.8682,0;2.9441,-1.1269,0;1.3735,.8265,0;4.5888,.2481,0;-2.2627,.361,0;4.1291,2.4956,0;3.5741,2.8205,0;2.7431,2.8241,0;2.1846,2.5074,0;3.5614,.1006,0;-.0866,-.4924,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-3.4642,2.1794,0;-1.6103,2.6935,0;-.967,1.9279,0;-.9059,2.6324,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;1.1321,2.9818,0;.4842,2.2201,0;.4273,2.9249,0;5.6999,.3729,0;5.3553,-.5659,0;5.997,-.2688,0;-.7693,.8113,0;-1.1106,-.1286,0;3.4135,-1.2992,0;1.459,.3338,0;
Duplicates	DB04324
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04324.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04324.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04324.sdf