CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01366_p7 (1554)

Formula C₁₆H₂₃N₂O₃

MW 291.37

InChIKey FKNXQNWAXFXVNW-GHKYLZNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.0175

PSA 89.93

MR 85.6209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.08893

PM7_Total_Energy_ev -3528.20216

PM7_Electronic_Energy_ev -27228.53384

PM7_Dipole_Debye 10.18538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.87

PM7_LUMO_Energy_ev -4.144

PM7_COSMO_Area_square_ang 305.77

PM7_COSMO_Volue_cubic_ang 361.66

PM7_Electron_Affinity_ev 4.144

PM7_Ionization_Energy_ev 11.87

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -8.007

PM7_Electronigativity_ev 8.007

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 8.298220165674346

OPENEYE_Name [(1~{R})-1-[(~{S})-hydroxy-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)methyl]propyl]-isopropyl-ammonium

SMILES c1cc(c2c(c1C(C(CC)[NH2+]C(C)C)O)ccc(=O)[nH]2)O

Canonical_SMILES CC[C@H]([C@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)[NH2+]C(C)C

InChI 1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/p+1/fC16H23N2O3/h17-18H/q+1

InChI_3D 1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/p+1/t12-,16+/m1/s1

AuxInfo 1/1/N:10,11,12,13,1,7,2,8,15,3,4,16,6,9,5,14,18,17,20,19,21/E:(2,3)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;;;;s10;s4;s11s12;s13s14;s5s9;s15s16;d9;s6;s14;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s21;s18;/rC:;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.875,-4.4993,0;-2.1272,-2.5025,0;-1.1261,-3.5014,0;.8739,-3.4993,0;.8718,-1.4993,0;-1.1272,-2.5014,0;.8728,-2.4993,0;2.6125,1.5125,0;-.1272,-2.5004,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;.375,-4.4998,0;1.375,-4.4988,0;.8755,-4.9993,0;-2.1266,-3.0025,0;-2.1277,-2.0025,0;-2.6272,-2.503,0;-.6261,-3.5009,0;-1.1256,-4.0014,0;-1.6261,-3.502,0;.3739,-3.4998,0;1.3739,-3.4988,0;1.3718,-1.4988,0;-1.1277,-2.0014,0;1.3728,-2.4988,0;2.614,2.0125,0;-.1266,-3.0004,0;.4377,2.7685,0;-.3787,-1.0676,0;-.1277,-2.0004,0;

Duplicates DB01366_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p7.sdf

Formula	C₁₆H₂₃N₂O₃
MW	291.37
InChIKey	FKNXQNWAXFXVNW-GHKYLZNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.0175
PSA	89.93
MR	85.6209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.08893
PM7_Total_Energy_ev	-3528.20216
PM7_Electronic_Energy_ev	-27228.53384
PM7_Dipole_Debye	10.18538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.87
PM7_LUMO_Energy_ev	-4.144
PM7_COSMO_Area_square_ang	305.77
PM7_COSMO_Volue_cubic_ang	361.66
PM7_Electron_Affinity_ev	4.144
PM7_Ionization_Energy_ev	11.87
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-8.007
PM7_Electronigativity_ev	8.007
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	8.298220165674346
OPENEYE_Name	[(1~{R})-1-[(~{S})-hydroxy-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)methyl]propyl]-isopropyl-ammonium
SMILES	c1cc(c2c(c1C(C(CC)[NH2+]C(C)C)O)ccc(=O)[nH]2)O
Canonical_SMILES	CC[C@H]([C@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)[NH2+]C(C)C
InChI	1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/p+1/fC16H23N2O3/h17-18H/q+1
InChI_3D	1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/p+1/t12-,16+/m1/s1
AuxInfo	1/1/N:10,11,12,13,1,7,2,8,15,3,4,16,6,9,5,14,18,17,20,19,21/E:(2,3)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;;;;s10;s4;s11s12;s13s14;s5s9;s15s16;d9;s6;s14;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s21;s18;/rC:;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.875,-4.4993,0;-2.1272,-2.5025,0;-1.1261,-3.5014,0;.8739,-3.4993,0;.8718,-1.4993,0;-1.1272,-2.5014,0;.8728,-2.4993,0;2.6125,1.5125,0;-.1272,-2.5004,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;.375,-4.4998,0;1.375,-4.4988,0;.8755,-4.9993,0;-2.1266,-3.0025,0;-2.1277,-2.0025,0;-2.6272,-2.503,0;-.6261,-3.5009,0;-1.1256,-4.0014,0;-1.6261,-3.502,0;.3739,-3.4998,0;1.3739,-3.4988,0;1.3718,-1.4988,0;-1.1277,-2.0014,0;1.3728,-2.4988,0;2.614,2.0125,0;-.1266,-3.0004,0;.4377,2.7685,0;-.3787,-1.0676,0;-.1277,-2.0004,0;
Duplicates	DB01366_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p7.sdf