CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09495_t1 (9006)

Formula C₂₀H₂₂O₃

MW 310.39

InChIKey SIRCRVODCZYQAV-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 4.7745

PSA 46.53

MR 93.5823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.62128

PM7_Total_Energy_ev -3639.08326

PM7_Electronic_Energy_ev -26161.96109

PM7_Dipole_Debye 5.22997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 356.02

PM7_COSMO_Volue_cubic_ang 392.52

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.844965683976087

OPENEYE_Name (~{Z})-1-(4-~{tert}-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one

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

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

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/h5-13,22H,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/h5-13,22H,1-4H3/b19-13-

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;;;;;s13w14;s11s15s16s17;d13;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-2.4975,0;1.7291,-4,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-3.0001,0;2.5997,-4.5026,0;;1.7321,-3,0;0,2.0104,0;3.4731,-4.0052,0;0,-1,0;.866,-2.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;5.2052,-4.0052,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;0,-3,0;4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,-1.9975,0;1.2958,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8995,-2.7488,0;2.5982,-5.0026,0;-.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;4.9552,-3.5722,0;5.4552,-4.4382,0;5.6382,-3.7552,0;1.299,-1.25,0;0,-3.5,0;

Duplicates DB09495_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t1.sdf

Formula	C₂₀H₂₂O₃
MW	310.39
InChIKey	SIRCRVODCZYQAV-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	4.7745
PSA	46.53
MR	93.5823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.62128
PM7_Total_Energy_ev	-3639.08326
PM7_Electronic_Energy_ev	-26161.96109
PM7_Dipole_Debye	5.22997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	356.02
PM7_COSMO_Volue_cubic_ang	392.52
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.844965683976087
OPENEYE_Name	(~{Z})-1-(4-~{tert}-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=C(c2ccc(cc2)OC)O)C(C)(C)C
Canonical_SMILES	COc1ccc(cc1)/C(=C/C(=O)c1ccc(cc1)C(C)(C)C)/O
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/h5-13,22H,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/h5-13,22H,1-4H3/b19-13-
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;;;;;s13w14;s11s15s16s17;d13;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-2.4975,0;1.7291,-4,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-3.0001,0;2.5997,-4.5026,0;;1.7321,-3,0;0,2.0104,0;3.4731,-4.0052,0;0,-1,0;.866,-2.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;5.2052,-4.0052,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;0,-3,0;4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,-1.9975,0;1.2958,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8995,-2.7488,0;2.5982,-5.0026,0;-.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;4.9552,-3.5722,0;5.4552,-4.4382,0;5.6382,-3.7552,0;1.299,-1.25,0;0,-3.5,0;
Duplicates	DB09495_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09495_t1.sdf