CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07086 (6442)

Formula C₁₆H₂₀O₃

MW 260.33

InChIKey XXIFNRNIQJKFLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.7985

PSA 49.69

MR 73.9788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.32789

PM7_Total_Energy_ev -3120.85207

PM7_Electronic_Energy_ev -22650.69477

PM7_Dipole_Debye 2.88057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 276.5

PM7_COSMO_Volue_cubic_ang 325.05

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.137846539060761

OPENEYE_Name 4-[(1~{S},2~{S},5~{S})-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

SMILES c1cc(ccc1C2C3C(=CCC(C3)(CO2)CO)C)O

Canonical_SMILES OC[C@]12CO[C@@H]([C@@H](C2)C(=CC1)C)c1ccc(cc1)O

InChI 1/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3

InChI_3D 1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1

AuxInfo 1/0/N:15,1,2,3,4,7,9,10,16,11,8,5,6,13,12,14,19,18,17/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s8s10s12;s9s10s11;s8;s14;s11s12;s6;s16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s18;s19;/rC:-3.5976,-2.0555,0;-3.8596,-.3404,0;-4.5913,-2.2074,0;-4.8533,-.4923,0;-3.2368,-1.1228,0;-5.2242,-1.4265,0;;-.3714,-.9285,0;-.4065,.9296,0;-.9657,-.0215,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;.3486,-1.6225,0;-1.3685,2.3041,0;-2.6548,-.0422,0;-6.2127,-1.5775,0;-1.3838,3.304,0;-3.2845,-2.4454,0;-3.6772,.1251,0;-4.7716,-2.6737,0;-5.1647,-.1011,0;.4999,.0079,0;-.3497,1.4264,0;.0879,1.0039,0;-.5619,.2734,0;-.5513,-.3013,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-1.287,-1.8395,0;.6956,-1.2625,0;.0016,-1.9825,0;.7085,-1.9695,0;-1.8685,2.2965,0;-.8686,2.3117,0;-6.3944,-2.0433,0;-1.8206,3.5473,0;

Duplicates DB07086

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07086.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07086.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07086.sdf

Formula	C₁₆H₂₀O₃
MW	260.33
InChIKey	XXIFNRNIQJKFLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.7985
PSA	49.69
MR	73.9788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.32789
PM7_Total_Energy_ev	-3120.85207
PM7_Electronic_Energy_ev	-22650.69477
PM7_Dipole_Debye	2.88057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	276.5
PM7_COSMO_Volue_cubic_ang	325.05
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.137846539060761
OPENEYE_Name	4-[(1~{S},2~{S},5~{S})-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILES	c1cc(ccc1C2C3C(=CCC(C3)(CO2)CO)C)O
Canonical_SMILES	OC[C@]12CO[C@@H]([C@@H](C2)C(=CC1)C)c1ccc(cc1)O
InChI	1/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3
InChI_3D	1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
AuxInfo	1/0/N:15,1,2,3,4,7,9,10,16,11,8,5,6,13,12,14,19,18,17/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s8s10s12;s9s10s11;s8;s14;s11s12;s6;s16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s18;s19;/rC:-3.5976,-2.0555,0;-3.8596,-.3404,0;-4.5913,-2.2074,0;-4.8533,-.4923,0;-3.2368,-1.1228,0;-5.2242,-1.4265,0;;-.3714,-.9285,0;-.4065,.9296,0;-.9657,-.0215,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;.3486,-1.6225,0;-1.3685,2.3041,0;-2.6548,-.0422,0;-6.2127,-1.5775,0;-1.3838,3.304,0;-3.2845,-2.4454,0;-3.6772,.1251,0;-4.7716,-2.6737,0;-5.1647,-.1011,0;.4999,.0079,0;-.3497,1.4264,0;.0879,1.0039,0;-.5619,.2734,0;-.5513,-.3013,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-1.287,-1.8395,0;.6956,-1.2625,0;.0016,-1.9825,0;.7085,-1.9695,0;-1.8685,2.2965,0;-.8686,2.3117,0;-6.3944,-2.0433,0;-1.8206,3.5473,0;
Duplicates	DB07086
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07086.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07086.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07086.sdf