CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05039_p7 (5327)

Formula C₂₄H₂₉N₂O₃

MW 393.5

InChIKey QZZUEBNBZAPZLX-DRWMEKAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 2.5

logP 2.1227

PSA 89.93

MR 118.085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.86659

PM7_Total_Energy_ev -4592.02298

PM7_Electronic_Energy_ev -38431.80632

PM7_Dipole_Debye 7.84975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.494

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 427.94

PM7_COSMO_Volue_cubic_ang 488.48

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.494

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -7.6405

PM7_Electronigativity_ev 7.6405

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 7.574573796548592

OPENEYE_Name (5,6-diethylindan-2-yl)-[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]ammonium

SMILES c1cc(c2c(c1C(C[NH2+]C3Cc4cc(c(cc4C3)CC)CC)O)ccc(=O)[nH]2)O

Canonical_SMILES CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O

InChI 1/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/fC24H29N2O3/h25-26H/q+1

InChI_3D 1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,1,13,2,14,3,4,16,17,23,9,10,6,7,18,8,5,12,24,15,11,26,25,28,29,27/E:(1,2)(3,4)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s3;s4d9;s5;s2d11;s5;d13;s14;s6;s7;s16s17;;;s9s19;s10s20;;s8s23;s11s15;s18s23;d15;s12;s24;s1;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s26;/rC:;0,1.0089,0;-1.4918,-7.1216,0;.0044,-8.4661,0;1.7371,0,0;-.5339,-6.8154,0;.2152,-7.4886,0;.8707,-.4993,0;-1.6942,-8.1067,0;-.9461,-8.779,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.125,-5.8952,0;1.0869,-6.9842,0;.8766,-5.9993,0;-3.5939,-8.7321,0;-1.3572,-10.7362,0;-2.6441,-8.4194,0;-1.1517,-9.7576,0;.8736,-3.2493,0;.8726,-2.2493,0;2.6125,1.5125,0;.8747,-4.2493,0;4.3535,1.4968,0;.8707,2.5185,0;1.8726,-2.2482,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.8637,-6.7874,0;.3761,-8.8005,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.6007,-5.7411,0;-.0216,-5.406,0;1.5623,-6.8293,0;1.2907,-7.4408,0;1.3738,-5.9465,0;-3.4375,-9.2071,0;-4.0688,-8.8885,0;-3.7503,-8.2572,0;-.8679,-10.839,0;-1.8466,-10.6335,0;-1.46,-11.2256,0;-2.4877,-8.8943,0;-2.8004,-7.9445,0;-.6624,-9.8604,0;-1.641,-9.6548,0;1.3736,-3.2488,0;.3736,-3.2498,0;.3726,-2.2498,0;2.614,2.0125,0;.3747,-4.2498,0;.4377,2.7685,0;2.123,-2.681,0;1.3747,-4.2488,0;

Duplicates DB05039_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p7.sdf

Formula	C₂₄H₂₉N₂O₃
MW	393.5
InChIKey	QZZUEBNBZAPZLX-DRWMEKAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	2.5
logP	2.1227
PSA	89.93
MR	118.085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.86659
PM7_Total_Energy_ev	-4592.02298
PM7_Electronic_Energy_ev	-38431.80632
PM7_Dipole_Debye	7.84975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.494
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	427.94
PM7_COSMO_Volue_cubic_ang	488.48
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.494
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-7.6405
PM7_Electronigativity_ev	7.6405
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	7.574573796548592
OPENEYE_Name	(5,6-diethylindan-2-yl)-[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]ammonium
SMILES	c1cc(c2c(c1C(C[NH2+]C3Cc4cc(c(cc4C3)CC)CC)O)ccc(=O)[nH]2)O
Canonical_SMILES	CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O
InChI	1/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/fC24H29N2O3/h25-26H/q+1
InChI_3D	1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,1,13,2,14,3,4,16,17,23,9,10,6,7,18,8,5,12,24,15,11,26,25,28,29,27/E:(1,2)(3,4)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s3;s4d9;s5;s2d11;s5;d13;s14;s6;s7;s16s17;;;s9s19;s10s20;;s8s23;s11s15;s18s23;d15;s12;s24;s1;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s26;/rC:;0,1.0089,0;-1.4918,-7.1216,0;.0044,-8.4661,0;1.7371,0,0;-.5339,-6.8154,0;.2152,-7.4886,0;.8707,-.4993,0;-1.6942,-8.1067,0;-.9461,-8.779,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.125,-5.8952,0;1.0869,-6.9842,0;.8766,-5.9993,0;-3.5939,-8.7321,0;-1.3572,-10.7362,0;-2.6441,-8.4194,0;-1.1517,-9.7576,0;.8736,-3.2493,0;.8726,-2.2493,0;2.6125,1.5125,0;.8747,-4.2493,0;4.3535,1.4968,0;.8707,2.5185,0;1.8726,-2.2482,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.8637,-6.7874,0;.3761,-8.8005,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.6007,-5.7411,0;-.0216,-5.406,0;1.5623,-6.8293,0;1.2907,-7.4408,0;1.3738,-5.9465,0;-3.4375,-9.2071,0;-4.0688,-8.8885,0;-3.7503,-8.2572,0;-.8679,-10.839,0;-1.8466,-10.6335,0;-1.46,-11.2256,0;-2.4877,-8.8943,0;-2.8004,-7.9445,0;-.6624,-9.8604,0;-1.641,-9.6548,0;1.3736,-3.2488,0;.3736,-3.2498,0;.3726,-2.2498,0;2.614,2.0125,0;.3747,-4.2498,0;.4377,2.7685,0;2.123,-2.681,0;1.3747,-4.2488,0;
Duplicates	DB05039_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p7.sdf