CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16020_p0 (12732)

Formula C₁₈H₂₉NO₂

MW 291.43

InChIKey UXAWFWFJXIANHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.167

PSA 29.54

MR 89.2875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.06558

PM7_Total_Energy_ev -3379.10192

PM7_Electronic_Energy_ev -27950.93898

PM7_Dipole_Debye 5.78069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 326.83

PM7_COSMO_Volue_cubic_ang 401.92

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.404713892215569

OPENEYE_Name 1-[2-[2-(diisopropylamino)ethoxy]phenyl]butan-1-one

SMILES c1ccc(c(c1)C(=O)CCC)OCCN(C(C)C)C(C)C

Canonical_SMILES CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C

InChI 1/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3

InChI_3D 1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,14,1,2,13,3,4,15,16,17,18,5,7,6,19,20,21/E:(2,3,4,5)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;s7;s8s13;;s15;s9s10;s11s12;s15s17s18;d7;s6s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3286,.4925,0;-4.3301,3.5104,0;-2.9641,3.1444,0;-2.5981,6.5104,0;-1.5981,5.5104,0;2.5995,1.4976,0;3.4641,.995,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.4641,4.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0774,.0602,0;4.5799,.9248,0;4.7609,.2412,0;-4.0801,3.0774,0;-4.5801,3.9434,0;-4.7631,3.2604,0;-2.5311,3.3944,0;-3.3971,2.8944,0;-2.7141,2.7114,0;-3.0981,6.5104,0;-2.0981,6.5104,0;-2.5981,7.0104,0;-1.5981,6.0104,0;-1.5981,5.0104,0;-1.0981,5.5104,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.7141,4.4434,0;-3.0981,5.5104,0;

Duplicates DB16020_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p0.sdf

Formula	C₁₈H₂₉NO₂
MW	291.43
InChIKey	UXAWFWFJXIANHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.167
PSA	29.54
MR	89.2875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.06558
PM7_Total_Energy_ev	-3379.10192
PM7_Electronic_Energy_ev	-27950.93898
PM7_Dipole_Debye	5.78069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	326.83
PM7_COSMO_Volue_cubic_ang	401.92
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.404713892215569
OPENEYE_Name	1-[2-[2-(diisopropylamino)ethoxy]phenyl]butan-1-one
SMILES	c1ccc(c(c1)C(=O)CCC)OCCN(C(C)C)C(C)C
Canonical_SMILES	CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C
InChI	1/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3
InChI_3D	1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,14,1,2,13,3,4,15,16,17,18,5,7,6,19,20,21/E:(2,3,4,5)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;s7;s8s13;;s15;s9s10;s11s12;s15s17s18;d7;s6s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3286,.4925,0;-4.3301,3.5104,0;-2.9641,3.1444,0;-2.5981,6.5104,0;-1.5981,5.5104,0;2.5995,1.4976,0;3.4641,.995,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.4641,4.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0774,.0602,0;4.5799,.9248,0;4.7609,.2412,0;-4.0801,3.0774,0;-4.5801,3.9434,0;-4.7631,3.2604,0;-2.5311,3.3944,0;-3.3971,2.8944,0;-2.7141,2.7114,0;-3.0981,6.5104,0;-2.0981,6.5104,0;-2.5981,7.0104,0;-1.5981,6.0104,0;-1.5981,5.0104,0;-1.0981,5.5104,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.7141,4.4434,0;-3.0981,5.5104,0;
Duplicates	DB16020_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p0.sdf