CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16020_p7 (12733)

Formula C₁₈H₃₀NO₂

MW 292.44

InChIKey UXAWFWFJXIANHZ-SIAIICGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 2.7499

PSA 30.74

MR 90.5452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.76681

PM7_Total_Energy_ev -3387.1729

PM7_Electronic_Energy_ev -28854.7776

PM7_Dipole_Debye 4.93688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.609

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 329.56

PM7_COSMO_Volue_cubic_ang 400.72

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 12.609

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -8.0855

PM7_Electronigativity_ev 8.0855

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 7.226186608820604

OPENEYE_Name 2-(2-butanoylphenoxy)ethyl-diisopropyl-ammonium

SMILES c1ccc(c(c1)C(=O)CCC)OCC[NH+](C(C)C)C(C)C

Canonical_SMILES CCCC(=O)c1ccccc1OCC[NH+](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/p+1/fC18H30NO2/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.9641,5.8764,0;-1.5981,6.2425,0;-3.5981,2.7783,0;-3.9641,4.1444,0;2.5995,1.4976,0;3.4641,.995,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.0981,5.3764,0;-3.0981,3.6444,0;-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;-3.2141,5.4434,0;-2.7141,6.3094,0;-3.3971,6.1264,0;-1.1651,5.9925,0;-2.0311,6.4925,0;-1.3481,6.6755,0;-3.1651,2.5283,0;-4.0311,3.0283,0;-3.8481,2.3453,0;-3.7141,4.5774,0;-4.2141,3.7114,0;-4.3971,4.3944,0;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;-1.6651,5.1264,0;-2.6651,3.3944,0;-3.0311,4.7604,0;

Duplicates DB16020_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p7.sdf

Formula	C₁₈H₃₀NO₂
MW	292.44
InChIKey	UXAWFWFJXIANHZ-SIAIICGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	2.7499
PSA	30.74
MR	90.5452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.76681
PM7_Total_Energy_ev	-3387.1729
PM7_Electronic_Energy_ev	-28854.7776
PM7_Dipole_Debye	4.93688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.609
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	329.56
PM7_COSMO_Volue_cubic_ang	400.72
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	12.609
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-8.0855
PM7_Electronigativity_ev	8.0855
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	7.226186608820604
OPENEYE_Name	2-(2-butanoylphenoxy)ethyl-diisopropyl-ammonium
SMILES	c1ccc(c(c1)C(=O)CCC)OCC[NH+](C(C)C)C(C)C
Canonical_SMILES	CCCC(=O)c1ccccc1OCC[NH+](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/p+1/fC18H30NO2/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.9641,5.8764,0;-1.5981,6.2425,0;-3.5981,2.7783,0;-3.9641,4.1444,0;2.5995,1.4976,0;3.4641,.995,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.0981,5.3764,0;-3.0981,3.6444,0;-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;-3.2141,5.4434,0;-2.7141,6.3094,0;-3.3971,6.1264,0;-1.1651,5.9925,0;-2.0311,6.4925,0;-1.3481,6.6755,0;-3.1651,2.5283,0;-4.0311,3.0283,0;-3.8481,2.3453,0;-3.7141,4.5774,0;-4.2141,3.7114,0;-4.3971,4.3944,0;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;-1.6651,5.1264,0;-2.6651,3.3944,0;-3.0311,4.7604,0;
Duplicates	DB16020_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16020_p7.sdf