CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190367_s0_p7 (104430)

Formula C₁₅H₂₂N₃O₂

MW 276.36

InChIKey DCIFAKQLYKKQAG-QQLVNXPTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 1.8445

PSA 82.02

MR 82.7568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.10153

PM7_Total_Energy_ev -3281.3738

PM7_Electronic_Energy_ev -24174.36669

PM7_Dipole_Debye 24.09644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -3.929

PM7_COSMO_Area_square_ang 320.16

PM7_COSMO_Volue_cubic_ang 347.48

PM7_Electron_Affinity_ev 3.929

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 5.754

PM7_Global_Hardness_ev 2.877

PM7_Global_Softness_ev 0.3475842891901286

PM7_Chemical_Potential_ev -6.806

PM7_Electronigativity_ev 6.806

PM7_Back_Donation_Energy_ev -0.71925

PM7_Electrophilicity_ev 8.050336461591936

OPENEYE_Name [(4~{R})-4-[(5-hydroxy-6-methoxy-8-quinolyl)amino]pentyl]ammonium

SMILES c1cc2c(c(cc(c2O)OC)NC(C)CCC[NH3+])nc1

Canonical_SMILES COc1cc(N[C@@H](CCC[NH3+])C)c2c(c1O)cccn2

InChI 1/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3/p+1/fC15H22N3O2/h16H/q+1

InChI_3D 1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:10,11,12,1,13,2,14,4,3,15,5,7,8,6,9,17,16,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d3s6;s3;s5d8;;;;s12;s12;s10s13;d4s6;s14;s7s15;s9;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s19;s17;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.8707,-.4993,0;-.8614,3.5185,0;-1.5128,-1.8772,0;1.0047,4.7506,0;.5047,3.8845,0;1.5047,5.6166,0;.0047,3.0185,0;2.6125,1.5125,0;2.0047,6.4826,0;.8707,2.5185,0;.8718,-1.4993,0;-1.5143,-.8772,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.1114,3.0855,0;-.6114,3.9515,0;-1.2944,3.7685,0;-2.0128,-1.878,0;-1.0128,-1.8765,0;-1.5121,-2.3772,0;1.4377,4.5006,0;.5717,5.0006,0;.0717,4.1345,0;.9377,3.6345,0;1.9377,5.3666,0;1.0717,5.8666,0;-.2453,2.5855,0;2.4377,6.2326,0;1.5717,6.7326,0;1.3037,2.7685,0;1.305,-1.7488,0;2.2547,6.9156,0;

Duplicates ChEBI190367_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p7.sdf

Formula	C₁₅H₂₂N₃O₂
MW	276.36
InChIKey	DCIFAKQLYKKQAG-QQLVNXPTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	1.8445
PSA	82.02
MR	82.7568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.10153
PM7_Total_Energy_ev	-3281.3738
PM7_Electronic_Energy_ev	-24174.36669
PM7_Dipole_Debye	24.09644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-3.929
PM7_COSMO_Area_square_ang	320.16
PM7_COSMO_Volue_cubic_ang	347.48
PM7_Electron_Affinity_ev	3.929
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	5.754
PM7_Global_Hardness_ev	2.877
PM7_Global_Softness_ev	0.3475842891901286
PM7_Chemical_Potential_ev	-6.806
PM7_Electronigativity_ev	6.806
PM7_Back_Donation_Energy_ev	-0.71925
PM7_Electrophilicity_ev	8.050336461591936
OPENEYE_Name	[(4~{R})-4-[(5-hydroxy-6-methoxy-8-quinolyl)amino]pentyl]ammonium
SMILES	c1cc2c(c(cc(c2O)OC)NC(C)CCC[NH3+])nc1
Canonical_SMILES	COc1cc(N[C@@H](CCC[NH3+])C)c2c(c1O)cccn2
InChI	1/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3/p+1/fC15H22N3O2/h16H/q+1
InChI_3D	1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:10,11,12,1,13,2,14,4,3,15,5,7,8,6,9,17,16,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d3s6;s3;s5d8;;;;s12;s12;s10s13;d4s6;s14;s7s15;s9;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s19;s17;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.8707,-.4993,0;-.8614,3.5185,0;-1.5128,-1.8772,0;1.0047,4.7506,0;.5047,3.8845,0;1.5047,5.6166,0;.0047,3.0185,0;2.6125,1.5125,0;2.0047,6.4826,0;.8707,2.5185,0;.8718,-1.4993,0;-1.5143,-.8772,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.1114,3.0855,0;-.6114,3.9515,0;-1.2944,3.7685,0;-2.0128,-1.878,0;-1.0128,-1.8765,0;-1.5121,-2.3772,0;1.4377,4.5006,0;.5717,5.0006,0;.0717,4.1345,0;.9377,3.6345,0;1.9377,5.3666,0;1.0717,5.8666,0;-.2453,2.5855,0;2.4377,6.2326,0;1.5717,6.7326,0;1.3037,2.7685,0;1.305,-1.7488,0;2.2547,6.9156,0;
Duplicates	ChEBI190367_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p7.sdf