CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11845_p7 (9566)

Formula C₂₆H₂₆N₃O₄

MW 444.51

InChIKey CUDVHEFYRIWYQD-AISFBVOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.0927

PSA 97.32

MR 128.055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.52235

PM7_Total_Energy_ev -5275.31711

PM7_Electronic_Energy_ev -46255.37316

PM7_Dipole_Debye 26.39701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.589

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 453.82

PM7_COSMO_Volue_cubic_ang 526.42

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 10.589

PM7_Energy_Gap_ev 6.847

PM7_Global_Hardness_ev 3.4235

PM7_Global_Softness_ev 0.2920987293705272

PM7_Chemical_Potential_ev -7.1655

PM7_Electronigativity_ev 7.1655

PM7_Back_Donation_Energy_ev -0.855875

PM7_Electrophilicity_ev 7.498815576164744

OPENEYE_Name [1-[[6-methoxy-4-[[5-(methylcarbamoyl)-2-naphthyl]oxy]-7-quinolyl]oxymethyl]cyclopropyl]ammonium

SMILES c1cc2cc(ccc2c(c1)C(=O)NC)Oc3ccnc4c3cc(c(c4)OCC5(CC5)[NH3+])OC

Canonical_SMILES CNC(=O)c1cccc2c1ccc(c2)Oc1ccnc2c1cc(OC)c(c2)OCC1([NH3+])CC1

InChI 1/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)/p+1/fC26H26N3O4/h27-28H/q+1

InChI_3D 1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)/p+1

AuxInfo 1/1/N:24,25,1,2,4,5,3,6,21,22,10,7,8,9,26,11,16,12,14,13,15,17,18,19,20,23,28,29,27,30,32,33,31/E:(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s2s7;s3d11;s8;d4s12;s9s13;s5d7;s6d13;d8;d9s18;s14;;s21;s21s22;;;s23;s10d15;s23;s20s24;d20;s16s17;s18s25;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;s29;s28;/rC:7.5824,-2.4094,0;6.7172,-1.897,0;4.9707,-3.9001,0;7.5771,-3.415,0;4.1023,-3.3944,0;3.4805,-.0073,0;4.9839,-1.8889,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;5.8466,-2.4001,0;5.84,-3.4058,0;1.7371,0,0;6.7065,-3.9082,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;6.7016,-4.9082,0;-1.8627,4.4281,0;-1.2225,5.1963,0;-.8756,4.2563,0;7.5601,-6.4125,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;.8466,4.5666,0;7.5651,-5.4125,0;5.833,-5.4039,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;8.0175,-2.1629,0;6.7199,-1.397,0;4.9681,-4.4001,0;8.0084,-3.6679,0;3.668,-3.6422,0;3.9121,-.2597,0;4.9879,-1.3889,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.2964,4.6768,0;-2.0325,3.9578,0;-.7905,5.448,0;-1.5453,5.5781,0;8.0601,-6.415,0;7.0601,-6.41,0;7.5576,-6.9125,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3705,2.5048,0;-.3705,2.5078,0;.758,5.0586,0;.9353,4.0745,0;7.9993,-5.1647,0;1.3387,4.6552,0;

Duplicates DB11845_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11845_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11845_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11845_p7.sdf

Formula	C₂₆H₂₆N₃O₄
MW	444.51
InChIKey	CUDVHEFYRIWYQD-AISFBVOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.0927
PSA	97.32
MR	128.055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.52235
PM7_Total_Energy_ev	-5275.31711
PM7_Electronic_Energy_ev	-46255.37316
PM7_Dipole_Debye	26.39701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.589
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	453.82
PM7_COSMO_Volue_cubic_ang	526.42
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	10.589
PM7_Energy_Gap_ev	6.847
PM7_Global_Hardness_ev	3.4235
PM7_Global_Softness_ev	0.2920987293705272
PM7_Chemical_Potential_ev	-7.1655
PM7_Electronigativity_ev	7.1655
PM7_Back_Donation_Energy_ev	-0.855875
PM7_Electrophilicity_ev	7.498815576164744
OPENEYE_Name	[1-[[6-methoxy-4-[[5-(methylcarbamoyl)-2-naphthyl]oxy]-7-quinolyl]oxymethyl]cyclopropyl]ammonium
SMILES	c1cc2cc(ccc2c(c1)C(=O)NC)Oc3ccnc4c3cc(c(c4)OCC5(CC5)[NH3+])OC
Canonical_SMILES	CNC(=O)c1cccc2c1ccc(c2)Oc1ccnc2c1cc(OC)c(c2)OCC1([NH3+])CC1
InChI	1/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)/p+1/fC26H26N3O4/h27-28H/q+1
InChI_3D	1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)/p+1
AuxInfo	1/1/N:24,25,1,2,4,5,3,6,21,22,10,7,8,9,26,11,16,12,14,13,15,17,18,19,20,23,28,29,27,30,32,33,31/E:(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s2s7;s3d11;s8;d4s12;s9s13;s5d7;s6d13;d8;d9s18;s14;;s21;s21s22;;;s23;s10d15;s23;s20s24;d20;s16s17;s18s25;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;s29;s28;/rC:7.5824,-2.4094,0;6.7172,-1.897,0;4.9707,-3.9001,0;7.5771,-3.415,0;4.1023,-3.3944,0;3.4805,-.0073,0;4.9839,-1.8889,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;5.8466,-2.4001,0;5.84,-3.4058,0;1.7371,0,0;6.7065,-3.9082,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;6.7016,-4.9082,0;-1.8627,4.4281,0;-1.2225,5.1963,0;-.8756,4.2563,0;7.5601,-6.4125,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;.8466,4.5666,0;7.5651,-5.4125,0;5.833,-5.4039,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;8.0175,-2.1629,0;6.7199,-1.397,0;4.9681,-4.4001,0;8.0084,-3.6679,0;3.668,-3.6422,0;3.9121,-.2597,0;4.9879,-1.3889,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.2964,4.6768,0;-2.0325,3.9578,0;-.7905,5.448,0;-1.5453,5.5781,0;8.0601,-6.415,0;7.0601,-6.41,0;7.5576,-6.9125,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3705,2.5048,0;-.3705,2.5078,0;.758,5.0586,0;.9353,4.0745,0;7.9993,-5.1647,0;1.3387,4.6552,0;
Duplicates	DB11845_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11845_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11845_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11845_p7.sdf