CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09495_t0 (9005)

Formula C₂₀H₂₂O₃

MW 310.39

InChIKey XNEFYCZVKIDDMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.4484

PSA 43.37

MR 92.114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.88742

PM7_Total_Energy_ev -3639.12032

PM7_Electronic_Energy_ev -26375.65491

PM7_Dipole_Debye 5.21632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 354.66

PM7_COSMO_Volue_cubic_ang 395.56

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 2.8113433183604717

OPENEYE_Name 1-(4-~{tert}-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione

SMILES c1cc(ccc1C(=O)CC(=O)c2ccc(cc2)OC)C(C)(C)C

Canonical_SMILES COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3

InChI_3D 1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,19,9,10,11,12,13,14,20,21,22,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s13s14;s11s15s16s17;d13;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,-3.4975,0;-2.5996,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.5027,0;-2.5996,-4.5027,0;;-1.7321,-3,0;0,2.0104,0;-1.732,-5.0104,0;0,-1,0;-1.7321,-2,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-.866,-6.5104,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-2.5981,-1.5,0;-1.732,-6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,-3.2469,0;-3.0322,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,-4.7514,0;-3.0333,-4.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.616,-6.0774,0;-1.116,-6.9434,0;-.433,-6.7604,0;-1.116,-1.067,0;-.616,-1.933,0;

Duplicates DB09495_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t0.sdf

Formula	C₂₀H₂₂O₃
MW	310.39
InChIKey	XNEFYCZVKIDDMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.4484
PSA	43.37
MR	92.114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.88742
PM7_Total_Energy_ev	-3639.12032
PM7_Electronic_Energy_ev	-26375.65491
PM7_Dipole_Debye	5.21632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	354.66
PM7_COSMO_Volue_cubic_ang	395.56
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	2.8113433183604717
OPENEYE_Name	1-(4-~{tert}-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILES	c1cc(ccc1C(=O)CC(=O)c2ccc(cc2)OC)C(C)(C)C
Canonical_SMILES	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
InChI_3D	1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,19,9,10,11,12,13,14,20,21,22,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s13s14;s11s15s16s17;d13;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,-3.4975,0;-2.5996,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.5027,0;-2.5996,-4.5027,0;;-1.7321,-3,0;0,2.0104,0;-1.732,-5.0104,0;0,-1,0;-1.7321,-2,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-.866,-6.5104,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-2.5981,-1.5,0;-1.732,-6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,-3.2469,0;-3.0322,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,-4.7514,0;-3.0333,-4.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.616,-6.0774,0;-1.116,-6.9434,0;-.433,-6.7604,0;-1.116,-1.067,0;-.616,-1.933,0;
Duplicates	DB09495_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t0.sdf