CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02080 (2339)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey HEUDUECKTWTQQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.4588

PSA 36.92

MR 103.269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.39815

PM7_Total_Energy_ev -4245.72598

PM7_Electronic_Energy_ev -34892.04366

PM7_Dipole_Debye 2.65174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev 0.494

PM7_COSMO_Area_square_ang 430.82

PM7_COSMO_Volue_cubic_ang 481.49

PM7_Electron_Affinity_ev -0.494

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -3.98

PM7_Electronigativity_ev 3.98

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 1.7702726866338847

OPENEYE_Name 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(1,1,3,3-tetramethylbutyl)benzene

SMILES c1cc(ccc1C(C)(C)CC(C)(C)C)OCCOCCOCCOC

Canonical_SMILES COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C

InChI 1/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

InChI_3D 1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

AuxInfo 1/0/N:9,10,11,7,8,12,1,2,3,4,15,17,19,18,16,14,13,5,6,21,20,23,25,24,22/E:(1,2,3)(4,5)(7,8)(9,10)/rA:61nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s14;s15;;s18;s5s7s8s13;s9s10s11s13;s6s14;s12s15;s16s18;s17s19;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;-8.6603,8.0104,0;-1,-1,0;-.866,3.5104,0;-6.9282,7.0104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-4.3301,5.5104,0;0,-1,0;-2,-1,0;0,3.0104,0;-7.7942,7.5104,0;-2.5981,4.5104,0;-5.1962,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-1,-1.5,0;-1,-.5,0;-.616,3.9434,0;-1.116,3.0774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;

Duplicates DB02080

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02080.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02080.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02080.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	HEUDUECKTWTQQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.4588
PSA	36.92
MR	103.269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.39815
PM7_Total_Energy_ev	-4245.72598
PM7_Electronic_Energy_ev	-34892.04366
PM7_Dipole_Debye	2.65174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	0.494
PM7_COSMO_Area_square_ang	430.82
PM7_COSMO_Volue_cubic_ang	481.49
PM7_Electron_Affinity_ev	-0.494
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-3.98
PM7_Electronigativity_ev	3.98
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	1.7702726866338847
OPENEYE_Name	1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(1,1,3,3-tetramethylbutyl)benzene
SMILES	c1cc(ccc1C(C)(C)CC(C)(C)C)OCCOCCOCCOC
Canonical_SMILES	COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
InChI	1/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
InChI_3D	1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
AuxInfo	1/0/N:9,10,11,7,8,12,1,2,3,4,15,17,19,18,16,14,13,5,6,21,20,23,25,24,22/E:(1,2,3)(4,5)(7,8)(9,10)/rA:61nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s14;s15;;s18;s5s7s8s13;s9s10s11s13;s6s14;s12s15;s16s18;s17s19;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;-8.6603,8.0104,0;-1,-1,0;-.866,3.5104,0;-6.9282,7.0104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-4.3301,5.5104,0;0,-1,0;-2,-1,0;0,3.0104,0;-7.7942,7.5104,0;-2.5981,4.5104,0;-5.1962,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-1,-1.5,0;-1,-.5,0;-.616,3.9434,0;-1.116,3.0774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;
Duplicates	DB02080
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02080.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02080.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02080.sdf