CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13683_p0 (11465)

Formula C₁₇H₂₄N₂O

MW 272.39

InChIKey XNMYNYSCEJBRPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

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 3.64

logP 3.5178

PSA 25.36

MR 84.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.17728

PM7_Total_Energy_ev -3079.54001

PM7_Electronic_Energy_ev -22747.19386

PM7_Dipole_Debye 1.84852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 340.83

PM7_COSMO_Volue_cubic_ang 361.42

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.7536120251556344

OPENEYE_Name 2-[(3-butyl-1-isoquinolyl)oxy]-~{N},~{N}-dimethyl-ethanamine

SMILES c1ccc2c(c1)cc(nc2OCCN(C)C)CCCC

Canonical_SMILES CCCCc1cc2ccccc2c(n1)OCCN(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

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

AuxInfo 1/0/N:10,11,12,14,15,1,2,3,13,4,16,17,5,6,8,7,9,18,19,20/E:(2,3)/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0824,3.5024,0;5.2208,5.0049,0;4.3437,-.5122,0;6.0701,-1.5219,0;5.2069,-1.017,0;4.3504,3.5074,0;3.4829,3.01,0;3.4848,1.0014,0;5.2178,4.0049,0;2.6154,2.5125,0;-.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;5.8312,3.0701,0;6.3337,3.9347,0;6.5147,3.2511,0;5.7208,5.0035,0;4.7208,5.0064,0;5.2222,5.5049,0;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;4.5991,3.0737,0;4.1016,3.9412,0;3.2342,3.4437,0;3.7316,2.5762,0;

Duplicates DB13683_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p0.sdf

Formula	C₁₇H₂₄N₂O
MW	272.39
InChIKey	XNMYNYSCEJBRPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
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	3.64
logP	3.5178
PSA	25.36
MR	84.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.17728
PM7_Total_Energy_ev	-3079.54001
PM7_Electronic_Energy_ev	-22747.19386
PM7_Dipole_Debye	1.84852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	340.83
PM7_COSMO_Volue_cubic_ang	361.42
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.7536120251556344
OPENEYE_Name	2-[(3-butyl-1-isoquinolyl)oxy]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc2c(c1)cc(nc2OCCN(C)C)CCCC
Canonical_SMILES	CCCCc1cc2ccccc2c(n1)OCCN(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
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
AuxInfo	1/0/N:10,11,12,14,15,1,2,3,13,4,16,17,5,6,8,7,9,18,19,20/E:(2,3)/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0824,3.5024,0;5.2208,5.0049,0;4.3437,-.5122,0;6.0701,-1.5219,0;5.2069,-1.017,0;4.3504,3.5074,0;3.4829,3.01,0;3.4848,1.0014,0;5.2178,4.0049,0;2.6154,2.5125,0;-.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;5.8312,3.0701,0;6.3337,3.9347,0;6.5147,3.2511,0;5.7208,5.0035,0;4.7208,5.0064,0;5.2222,5.5049,0;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;4.5991,3.0737,0;4.1016,3.9412,0;3.2342,3.4437,0;3.7316,2.5762,0;
Duplicates	DB13683_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13683_p0.sdf