CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13683_p7 (11466)

Formula C₁₇H₂₅N₂O

MW 273.4

InChIKey XNMYNYSCEJBRPZ-NZVFCWCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

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 3.64

logP 2.1007

PSA 26.56

MR 86.1967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.16918

PM7_Total_Energy_ev -3086.55974

PM7_Electronic_Energy_ev -23108.87304

PM7_Dipole_Debye 18.89263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -4.207

PM7_COSMO_Area_square_ang 343.09

PM7_COSMO_Volue_cubic_ang 366.29

PM7_Electron_Affinity_ev 4.207

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 6.732

PM7_Global_Hardness_ev 3.366

PM7_Global_Softness_ev 0.29708853238265004

PM7_Chemical_Potential_ev -7.573

PM7_Electronigativity_ev 7.573

PM7_Back_Donation_Energy_ev -0.8415

PM7_Electrophilicity_ev 8.519062537136067

OPENEYE_Name 2-[(3-butyl-1-isoquinolyl)oxy]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)cc(nc2OCC[NH+](C)C)CCCC

Canonical_SMILES CCCCc1cc2ccccc2c(n1)OCC[NH+](C)C

InChI 1/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/p+1/fC17H25N2O/h19H/q+1

InChI_3D 1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/p+1

AuxInfo 1/1/N:10,11,12,14,15,1,2,3,13,4,16,17,5,6,8,7,9,18,19,20/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7;;;;s8;s10;s13s14;;s16;s8d9;s11s12s16;s9s17;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6125,1.5125,0;6.9333,-2.0267,0;-.4786,3.9055,0;-.8407,5.2726,0;4.3437,-.5122,0;6.0701,-1.5219,0;5.2069,-1.017,0;.8885,4.2675,0;1.753,3.765,0;3.4848,1.0014,0;.0239,4.7701,0;2.6176,3.2625,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;7.1857,-1.5951,0;6.6809,-2.4583,0;7.3649,-2.2791,0;-.0463,3.6542,0;-.9109,4.1568,0;-.7299,3.4732,0;-1.0919,4.8403,0;-.5894,5.7049,0;-1.2729,5.5238,0;4.0913,-.9438,0;4.5961,-.0805,0;5.8177,-1.9535,0;6.3225,-1.0903,0;5.4593,-.5854,0;4.9545,-1.4486,0;1.1397,4.6998,0;.6372,3.8353,0;2.0043,4.1973,0;1.5018,3.3327,0;.2752,5.2023,0;

Duplicates DB13683_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p7.sdf

Formula	C₁₇H₂₅N₂O
MW	273.4
InChIKey	XNMYNYSCEJBRPZ-NZVFCWCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
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	3.64
logP	2.1007
PSA	26.56
MR	86.1967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.16918
PM7_Total_Energy_ev	-3086.55974
PM7_Electronic_Energy_ev	-23108.87304
PM7_Dipole_Debye	18.89263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-4.207
PM7_COSMO_Area_square_ang	343.09
PM7_COSMO_Volue_cubic_ang	366.29
PM7_Electron_Affinity_ev	4.207
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	6.732
PM7_Global_Hardness_ev	3.366
PM7_Global_Softness_ev	0.29708853238265004
PM7_Chemical_Potential_ev	-7.573
PM7_Electronigativity_ev	7.573
PM7_Back_Donation_Energy_ev	-0.8415
PM7_Electrophilicity_ev	8.519062537136067
OPENEYE_Name	2-[(3-butyl-1-isoquinolyl)oxy]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)cc(nc2OCC[NH+](C)C)CCCC
Canonical_SMILES	CCCCc1cc2ccccc2c(n1)OCC[NH+](C)C
InChI	1/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/p+1/fC17H25N2O/h19H/q+1
InChI_3D	1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/p+1
AuxInfo	1/1/N:10,11,12,14,15,1,2,3,13,4,16,17,5,6,8,7,9,18,19,20/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7;;;;s8;s10;s13s14;;s16;s8d9;s11s12s16;s9s17;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6125,1.5125,0;6.9333,-2.0267,0;-.4786,3.9055,0;-.8407,5.2726,0;4.3437,-.5122,0;6.0701,-1.5219,0;5.2069,-1.017,0;.8885,4.2675,0;1.753,3.765,0;3.4848,1.0014,0;.0239,4.7701,0;2.6176,3.2625,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;7.1857,-1.5951,0;6.6809,-2.4583,0;7.3649,-2.2791,0;-.0463,3.6542,0;-.9109,4.1568,0;-.7299,3.4732,0;-1.0919,4.8403,0;-.5894,5.7049,0;-1.2729,5.5238,0;4.0913,-.9438,0;4.5961,-.0805,0;5.8177,-1.9535,0;6.3225,-1.0903,0;5.4593,-.5854,0;4.9545,-1.4486,0;1.1397,4.6998,0;.6372,3.8353,0;2.0043,4.1973,0;1.5018,3.3327,0;.2752,5.2023,0;
Duplicates	DB13683_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p7.sdf