CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04822_p0 (5152)

Formula C₂₀H₃₃NO₃

MW 335.49

InChIKey IQADUMSPOQKAAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 3.646

PSA 38.77

MR 99.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.32554

PM7_Total_Energy_ev -3973.92496

PM7_Electronic_Energy_ev -34786.34618

PM7_Dipole_Debye 3.99878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev 0.435

PM7_COSMO_Area_square_ang 365.71

PM7_COSMO_Volue_cubic_ang 480.07

PM7_Electron_Affinity_ev -0.435

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -3.9365

PM7_Electronigativity_ev 3.9365

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 1.7723930287086813

OPENEYE_Name 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenyl-butanoate

SMILES c1ccc(cc1)C(C(=O)OCCOCCN(CC)CC)(CC)CC

Canonical_SMILES CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC

InChI 1/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3

InChI_3D 1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3

AuxInfo 1/0/N:8,9,10,11,12,13,14,15,1,2,3,4,5,16,17,19,18,6,7,20,21,22,24,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;;s16;;s18;s6s7s12s13;s14s15s16;d7;s7s18;s17s19;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;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;0,4.7604,0;-2,3.7604,0;2,3.7604,0;-2.5981,12.2604,0;.866,12.2604,0;-1,3.7604,0;1,3.7604,0;-1.7321,11.7604,0;0,11.7604,0;-.866,10.2604,0;-.866,9.2604,0;-.866,6.2604,0;-.866,7.2604,0;0,3.7604,0;-.866,11.2604,0;.866,5.2604,0;-.866,5.2604,0;-.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-2.8481,11.8274,0;-2.3481,12.6934,0;-3.0311,12.5104,0;.616,12.6934,0;1.116,11.8274,0;1.299,12.5104,0;-1,4.2604,0;-1,3.2604,0;1,3.2604,0;1,4.2604,0;-1.4821,12.1934,0;-1.9821,11.3274,0;.25,11.3274,0;-.25,12.1934,0;-1.366,10.2604,0;-.366,10.2604,0;-.366,9.2604,0;-1.366,9.2604,0;-.366,6.2604,0;-1.366,6.2604,0;-1.366,7.2604,0;-.366,7.2604,0;

Duplicates DB04822_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p0.sdf

Formula	C₂₀H₃₃NO₃
MW	335.49
InChIKey	IQADUMSPOQKAAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	3.646
PSA	38.77
MR	99.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.32554
PM7_Total_Energy_ev	-3973.92496
PM7_Electronic_Energy_ev	-34786.34618
PM7_Dipole_Debye	3.99878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	0.435
PM7_COSMO_Area_square_ang	365.71
PM7_COSMO_Volue_cubic_ang	480.07
PM7_Electron_Affinity_ev	-0.435
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-3.9365
PM7_Electronigativity_ev	3.9365
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	1.7723930287086813
OPENEYE_Name	2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenyl-butanoate
SMILES	c1ccc(cc1)C(C(=O)OCCOCCN(CC)CC)(CC)CC
Canonical_SMILES	CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC
InChI	1/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3
InChI_3D	1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3
AuxInfo	1/0/N:8,9,10,11,12,13,14,15,1,2,3,4,5,16,17,19,18,6,7,20,21,22,24,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;;s16;;s18;s6s7s12s13;s14s15s16;d7;s7s18;s17s19;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;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;0,4.7604,0;-2,3.7604,0;2,3.7604,0;-2.5981,12.2604,0;.866,12.2604,0;-1,3.7604,0;1,3.7604,0;-1.7321,11.7604,0;0,11.7604,0;-.866,10.2604,0;-.866,9.2604,0;-.866,6.2604,0;-.866,7.2604,0;0,3.7604,0;-.866,11.2604,0;.866,5.2604,0;-.866,5.2604,0;-.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-2.8481,11.8274,0;-2.3481,12.6934,0;-3.0311,12.5104,0;.616,12.6934,0;1.116,11.8274,0;1.299,12.5104,0;-1,4.2604,0;-1,3.2604,0;1,3.2604,0;1,4.2604,0;-1.4821,12.1934,0;-1.9821,11.3274,0;.25,11.3274,0;-.25,12.1934,0;-1.366,10.2604,0;-.366,10.2604,0;-.366,9.2604,0;-1.366,9.2604,0;-.366,6.2604,0;-1.366,6.2604,0;-1.366,7.2604,0;-.366,7.2604,0;
Duplicates	DB04822_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p0.sdf