CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14471_s0 (11881)

Formula C₂₈H₃₀O₃

MW 414.54

InChIKey TWAOKHHZKFMFMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

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 1

XLogP3 0

XLogP 8.11

logP 6.9578

PSA 43.37

MR 126.681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.08826

PM7_Total_Energy_ev -4730.00544

PM7_Electronic_Energy_ev -44795.63963

PM7_Dipole_Debye 4.97897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 416.32

PM7_COSMO_Volue_cubic_ang 550.31

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.0758543584663793

OPENEYE_Name [(2~{R})-2-ethylhexyl] 2-(4-phenylbenzoyl)benzoate

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)c3ccccc3C(=O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)c1ccccc1C(=O)c1ccc(cc1)c1ccccc1)CC

InChI 1/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3

InChI_3D 1S/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,1,2,3,4,5,26,6,7,10,11,8,9,12,13,27,28,14,15,16,17,18,19,20,29,30,31/E:(7,8)(12,13)(16,17)(18,19)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9s14;s12d13;d10;d11s17;s16s17;s18;;;s21;s22;s23;s25;;s24s26s27;d19;d20;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6011,7.2656,0;2.607,8.2656,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;1.7351,6.7656,0;1.738,8.7708,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.2708,0;.8631,8.2759,0;0,6.7708,0;-.0015,8.7785,0;-5.1858,12.7938,0;-.7225,12.5127,0;-4.3213,12.2913,0;-1.2251,11.6481,0;-3.4567,11.7887,0;-2.5922,11.2861,0;-.8631,10.281,0;-1.7276,10.7836,0;-.866,7.2708,0;-.869,8.2811,0;.0015,9.7785,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0334,7.0143,0;3.0411,8.5137,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.7343,6.2656,0;1.7409,9.2708,0;1.3012,4.7618,0;-1.3012,4.7618,0;-4.9345,13.2261,0;-5.4371,12.3615,0;-5.6181,13.0451,0;-.2902,12.2614,0;-1.1548,12.764,0;-.4712,12.945,0;-4.5725,11.859,0;-4.07,12.7235,0;-1.6573,11.8994,0;-.7928,11.3969,0;-3.708,11.3564,0;-3.2054,12.221,0;-2.8435,10.8539,0;-2.3409,11.7184,0;-1.1144,9.8488,0;-.6118,10.7133,0;-1.9789,10.3513,0;

Duplicates DB14471_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14471_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14471_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14471_s0.sdf

Formula	C₂₈H₃₀O₃
MW	414.54
InChIKey	TWAOKHHZKFMFMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
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	1
XLogP3	0
XLogP	8.11
logP	6.9578
PSA	43.37
MR	126.681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.08826
PM7_Total_Energy_ev	-4730.00544
PM7_Electronic_Energy_ev	-44795.63963
PM7_Dipole_Debye	4.97897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	416.32
PM7_COSMO_Volue_cubic_ang	550.31
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.0758543584663793
OPENEYE_Name	[(2~{R})-2-ethylhexyl] 2-(4-phenylbenzoyl)benzoate
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)c3ccccc3C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccccc1C(=O)c1ccc(cc1)c1ccccc1)CC
InChI	1/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3
InChI_3D	1S/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,1,2,3,4,5,26,6,7,10,11,8,9,12,13,27,28,14,15,16,17,18,19,20,29,30,31/E:(7,8)(12,13)(16,17)(18,19)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9s14;s12d13;d10;d11s17;s16s17;s18;;;s21;s22;s23;s25;;s24s26s27;d19;d20;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6011,7.2656,0;2.607,8.2656,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;1.7351,6.7656,0;1.738,8.7708,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.2708,0;.8631,8.2759,0;0,6.7708,0;-.0015,8.7785,0;-5.1858,12.7938,0;-.7225,12.5127,0;-4.3213,12.2913,0;-1.2251,11.6481,0;-3.4567,11.7887,0;-2.5922,11.2861,0;-.8631,10.281,0;-1.7276,10.7836,0;-.866,7.2708,0;-.869,8.2811,0;.0015,9.7785,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0334,7.0143,0;3.0411,8.5137,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.7343,6.2656,0;1.7409,9.2708,0;1.3012,4.7618,0;-1.3012,4.7618,0;-4.9345,13.2261,0;-5.4371,12.3615,0;-5.6181,13.0451,0;-.2902,12.2614,0;-1.1548,12.764,0;-.4712,12.945,0;-4.5725,11.859,0;-4.07,12.7235,0;-1.6573,11.8994,0;-.7928,11.3969,0;-3.708,11.3564,0;-3.2054,12.221,0;-2.8435,10.8539,0;-2.3409,11.7184,0;-1.1144,9.8488,0;-.6118,10.7133,0;-1.9789,10.3513,0;
Duplicates	DB14471_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14471_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14471_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14471_s0.sdf