CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04909_p7 (5262)

Formula C₂₁H₃₄N₃O

MW 344.52

InChIKey RVAKDGYPIVSYEU-XSTXPASGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 3.5218

PSA 38.59

MR 109.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.42863

PM7_Total_Energy_ev -3886.21409

PM7_Electronic_Energy_ev -31976.16973

PM7_Dipole_Debye 31.7589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -3.829

PM7_COSMO_Area_square_ang 423.71

PM7_COSMO_Volue_cubic_ang 468.17

PM7_Electron_Affinity_ev 3.829

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 5.372

PM7_Global_Hardness_ev 2.686

PM7_Global_Softness_ev 0.37230081906180196

PM7_Chemical_Potential_ev -6.515

PM7_Electronigativity_ev 6.515

PM7_Back_Donation_Energy_ev -0.6715

PM7_Electrophilicity_ev 7.9011960163812365

OPENEYE_Name diethyl-[6-[(6-methoxy-4-methyl-8-quinolyl)amino]hexyl]ammonium

SMILES c1cnc2c(c1C)cc(cc2NCCCCCC[NH+](CC)CC)OC

Canonical_SMILES COc1cc(NCCCCCC[NH+](CC)CC)c2c(c1)c(C)ccn2

InChI 1/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3/p+1/fC21H34N3O/h24H/q+1

InChI_3D 1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3/p+1

AuxInfo 1/1/N:11,12,10,13,18,19,14,15,16,17,1,20,4,21,2,3,6,9,5,8,7,23,22,24,25/E:(1,2)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d5;s5;d3s7;d2s3;s6;;;;;s14;s14;s15;s11;s12;s16;s17;s4d7;s8s20;s18s19s21;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:3.4805,-.0073,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;;2.5983,-1.5053,0;7.9329,4.2865,0;8.6649,7.0185,0;-.8638,-1.5013,0;3.4688,4.0185,0;4.3348,4.5185,0;2.6028,3.5185,0;5.2008,5.0185,0;7.4329,5.1525,0;7.7989,6.5185,0;1.7367,3.0185,0;6.0669,5.5185,0;2.6125,1.5125,0;.8707,2.5185,0;6.9329,6.0185,0;-.8653,-.5013,0;3.9121,-.2597,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;7.4999,4.0365,0;8.3659,4.5365,0;8.1829,3.8534,0;8.9149,6.5855,0;8.4149,7.4515,0;9.0979,7.2685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.2188,4.4515,0;3.7188,3.5855,0;4.5848,4.0855,0;4.0848,4.9515,0;2.3528,3.9515,0;2.8528,3.0855,0;5.4508,4.5855,0;4.9508,5.4515,0;7.8659,5.4025,0;6.9999,4.9025,0;7.5489,6.9515,0;8.0489,6.0855,0;1.4867,3.4515,0;1.9867,2.5855,0;6.3169,5.0855,0;5.8169,5.9515,0;.4377,2.7685,0;6.6829,6.4515,0;

Duplicates DB04909_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p7.sdf

Formula	C₂₁H₃₄N₃O
MW	344.52
InChIKey	RVAKDGYPIVSYEU-XSTXPASGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	3.5218
PSA	38.59
MR	109.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.42863
PM7_Total_Energy_ev	-3886.21409
PM7_Electronic_Energy_ev	-31976.16973
PM7_Dipole_Debye	31.7589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-3.829
PM7_COSMO_Area_square_ang	423.71
PM7_COSMO_Volue_cubic_ang	468.17
PM7_Electron_Affinity_ev	3.829
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	5.372
PM7_Global_Hardness_ev	2.686
PM7_Global_Softness_ev	0.37230081906180196
PM7_Chemical_Potential_ev	-6.515
PM7_Electronigativity_ev	6.515
PM7_Back_Donation_Energy_ev	-0.6715
PM7_Electrophilicity_ev	7.9011960163812365
OPENEYE_Name	diethyl-[6-[(6-methoxy-4-methyl-8-quinolyl)amino]hexyl]ammonium
SMILES	c1cnc2c(c1C)cc(cc2NCCCCCC[NH+](CC)CC)OC
Canonical_SMILES	COc1cc(NCCCCCC[NH+](CC)CC)c2c(c1)c(C)ccn2
InChI	1/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3/p+1/fC21H34N3O/h24H/q+1
InChI_3D	1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3/p+1
AuxInfo	1/1/N:11,12,10,13,18,19,14,15,16,17,1,20,4,21,2,3,6,9,5,8,7,23,22,24,25/E:(1,2)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d5;s5;d3s7;d2s3;s6;;;;;s14;s14;s15;s11;s12;s16;s17;s4d7;s8s20;s18s19s21;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:3.4805,-.0073,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;;2.5983,-1.5053,0;7.9329,4.2865,0;8.6649,7.0185,0;-.8638,-1.5013,0;3.4688,4.0185,0;4.3348,4.5185,0;2.6028,3.5185,0;5.2008,5.0185,0;7.4329,5.1525,0;7.7989,6.5185,0;1.7367,3.0185,0;6.0669,5.5185,0;2.6125,1.5125,0;.8707,2.5185,0;6.9329,6.0185,0;-.8653,-.5013,0;3.9121,-.2597,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;7.4999,4.0365,0;8.3659,4.5365,0;8.1829,3.8534,0;8.9149,6.5855,0;8.4149,7.4515,0;9.0979,7.2685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.2188,4.4515,0;3.7188,3.5855,0;4.5848,4.0855,0;4.0848,4.9515,0;2.3528,3.9515,0;2.8528,3.0855,0;5.4508,4.5855,0;4.9508,5.4515,0;7.8659,5.4025,0;6.9999,4.9025,0;7.5489,6.9515,0;8.0489,6.0855,0;1.4867,3.4515,0;1.9867,2.5855,0;6.3169,5.0855,0;5.8169,5.9515,0;.4377,2.7685,0;6.6829,6.4515,0;
Duplicates	DB04909_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p7.sdf