CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14668 (11958)

Formula C₂₂H₂₂O₄

MW 350.41

InChIKey YWLLGDVBTLPARJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.044

PSA 52.6

MR 103.564

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.75001

PM7_Total_Energy_ev -4179.94385

PM7_Electronic_Energy_ev -32789.13529

PM7_Dipole_Debye 0.2051

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 379.96

PM7_COSMO_Volue_cubic_ang 446.59

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.22870143749327

OPENEYE_Name [4-[(~{E},1~{E})-2-(4-acetoxyphenyl)-1-ethylidene-but-2-enyl]phenyl] acetate

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

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

InChI 1/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3

InChI_3D 1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5+,22-6+

AuxInfo 1/0/N:19,20,21,22,13,14,1,2,3,4,5,6,7,8,17,18,9,10,11,12,15,16,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9w13;s10w14s15;;;s13;s14;s17;s18;d17;d18;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-3.7475,0;1.7335,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.7527,0;1.7335,-4.7527,0;;.866,-3.25,0;0,2.0104,0;.866,-5.2604,0;-.866,-1.5,0;1.7321,-1,0;0,-1,0;.866,-1.5,0;-.866,4.2604,0;0,-6.7604,0;-1.7321,-1,0;2.5981,-1.5,0;-1.7321,3.7604,0;0,-7.7604,0;-.866,5.2604,0;-.866,-6.2604,0;0,3.7604,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-3.4969,0;2.1662,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-5.0014,0;2.1673,-5.0014,0;-.866,-2,0;1.7321,-.5,0;-1.9821,-1.433,0;-2.1651,-.75,0;-1.4821,-.567,0;2.8481,-1.067,0;2.3481,-1.933,0;3.0311,-1.75,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-.5,-7.7604,0;.5,-7.7604,0;0,-8.2604,0;

Duplicates DB14668

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14668.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14668.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14668.sdf

Formula	C₂₂H₂₂O₄
MW	350.41
InChIKey	YWLLGDVBTLPARJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.044
PSA	52.6
MR	103.564
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.75001
PM7_Total_Energy_ev	-4179.94385
PM7_Electronic_Energy_ev	-32789.13529
PM7_Dipole_Debye	0.2051
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	379.96
PM7_COSMO_Volue_cubic_ang	446.59
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.22870143749327
OPENEYE_Name	[4-[(~{E},1~{E})-2-(4-acetoxyphenyl)-1-ethylidene-but-2-enyl]phenyl] acetate
SMILES	c1cc(ccc1C(=CC)C(=CC)c2ccc(cc2)OC(=O)C)OC(=O)C
Canonical_SMILES	C/C=C(/C(=C/C)/c1ccc(cc1)OC(=O)C)c1ccc(cc1)OC(=O)C
InChI	1/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3
InChI_3D	1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5+,22-6+
AuxInfo	1/0/N:19,20,21,22,13,14,1,2,3,4,5,6,7,8,17,18,9,10,11,12,15,16,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9w13;s10w14s15;;;s13;s14;s17;s18;d17;d18;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-3.7475,0;1.7335,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.7527,0;1.7335,-4.7527,0;;.866,-3.25,0;0,2.0104,0;.866,-5.2604,0;-.866,-1.5,0;1.7321,-1,0;0,-1,0;.866,-1.5,0;-.866,4.2604,0;0,-6.7604,0;-1.7321,-1,0;2.5981,-1.5,0;-1.7321,3.7604,0;0,-7.7604,0;-.866,5.2604,0;-.866,-6.2604,0;0,3.7604,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-3.4969,0;2.1662,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-5.0014,0;2.1673,-5.0014,0;-.866,-2,0;1.7321,-.5,0;-1.9821,-1.433,0;-2.1651,-.75,0;-1.4821,-.567,0;2.8481,-1.067,0;2.3481,-1.933,0;3.0311,-1.75,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-.5,-7.7604,0;.5,-7.7604,0;0,-8.2604,0;
Duplicates	DB14668
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14668.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14668.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14668.sdf