CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15784_p7 (12612)

Formula C₂₁H₂₅N₂O₄

MW 369.44

InChIKey IHOXNOQMRZISPV-KECWQCPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.4703

PSA 99.16

MR 106.986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.07205

PM7_Total_Energy_ev -4463.96391

PM7_Electronic_Energy_ev -39428.64772

PM7_Dipole_Debye 9.55105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.838

PM7_LUMO_Energy_ev -4.072

PM7_COSMO_Area_square_ang 344.65

PM7_COSMO_Volue_cubic_ang 461.39

PM7_Electron_Affinity_ev 4.072

PM7_Ionization_Energy_ev 11.838

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -7.955

PM7_Electronigativity_ev 7.955

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 8.148599665207314

OPENEYE_Name [(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium

SMILES c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c3c2ccc(=O)[nH]3)O)O)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]([NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)C

InChI 1/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/p+1/fC21H25N2O4/h22-23H/q+1

InChI_3D 1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/p+1/t13-,19+/m1/s1

AuxInfo 1/1/N:16,17,1,2,4,5,3,13,6,14,18,19,21,8,11,9,7,12,20,15,10,23,22,25,26,24,27/E:(3,4)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s7;d13;s14;;;s8;;s9s19;s16s18;s10s15;s19s21;d15;s12;s20;s11s17;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s26;s23;/rC:-1.6234,-3.6345,0;-1.6216,-5.3695,0;;-2.6286,-3.6355,0;-2.6268,-5.3705,0;0,1.0089,0;1.7371,0,0;-1.125,-4.5014,0;.8707,-.4993,0;1.7414,1.0089,0;-3.1354,-4.5036,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.876,-5.4993,0;-4.6345,-5.3712,0;-.125,-4.5004,0;.8728,-2.4993,0;.8718,-1.4993,0;.875,-4.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;-4.1354,-4.5047,0;-1.3733,-3.2016,0;-1.3705,-5.8018,0;-.4326,-.2506,0;-2.8778,-3.2021,0;-2.8751,-5.8046,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;.376,-5.4998,0;.8766,-5.9993,0;1.376,-5.4988,0;-4.2012,-5.6208,0;-5.0678,-5.1217,0;-4.884,-5.8045,0;-.1245,-5.0004,0;-.1256,-4.0004,0;.3728,-2.4998,0;1.3728,-2.4988,0;1.3718,-1.4988,0;1.375,-4.4988,0;2.614,2.0125,0;.3739,-3.4998,0;.4377,2.7685,0;-.3778,-1.9336,0;1.3739,-3.4988,0;

Duplicates DB15784_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15784_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15784_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15784_p7.sdf

Formula	C₂₁H₂₅N₂O₄
MW	369.44
InChIKey	IHOXNOQMRZISPV-KECWQCPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.4703
PSA	99.16
MR	106.986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.07205
PM7_Total_Energy_ev	-4463.96391
PM7_Electronic_Energy_ev	-39428.64772
PM7_Dipole_Debye	9.55105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.838
PM7_LUMO_Energy_ev	-4.072
PM7_COSMO_Area_square_ang	344.65
PM7_COSMO_Volue_cubic_ang	461.39
PM7_Electron_Affinity_ev	4.072
PM7_Ionization_Energy_ev	11.838
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-7.955
PM7_Electronigativity_ev	7.955
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	8.148599665207314
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c3c2ccc(=O)[nH]3)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]([NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)C
InChI	1/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/p+1/fC21H25N2O4/h22-23H/q+1
InChI_3D	1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/p+1/t13-,19+/m1/s1
AuxInfo	1/1/N:16,17,1,2,4,5,3,13,6,14,18,19,21,8,11,9,7,12,20,15,10,23,22,25,26,24,27/E:(3,4)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s7;d13;s14;;;s8;;s9s19;s16s18;s10s15;s19s21;d15;s12;s20;s11s17;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s26;s23;/rC:-1.6234,-3.6345,0;-1.6216,-5.3695,0;;-2.6286,-3.6355,0;-2.6268,-5.3705,0;0,1.0089,0;1.7371,0,0;-1.125,-4.5014,0;.8707,-.4993,0;1.7414,1.0089,0;-3.1354,-4.5036,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.876,-5.4993,0;-4.6345,-5.3712,0;-.125,-4.5004,0;.8728,-2.4993,0;.8718,-1.4993,0;.875,-4.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;-4.1354,-4.5047,0;-1.3733,-3.2016,0;-1.3705,-5.8018,0;-.4326,-.2506,0;-2.8778,-3.2021,0;-2.8751,-5.8046,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;.376,-5.4998,0;.8766,-5.9993,0;1.376,-5.4988,0;-4.2012,-5.6208,0;-5.0678,-5.1217,0;-4.884,-5.8045,0;-.1245,-5.0004,0;-.1256,-4.0004,0;.3728,-2.4998,0;1.3728,-2.4988,0;1.3718,-1.4988,0;1.375,-4.4988,0;2.614,2.0125,0;.3739,-3.4998,0;.4377,2.7685,0;-.3778,-1.9336,0;1.3739,-3.4988,0;
Duplicates	DB15784_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15784_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15784_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15784_p7.sdf