CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04946_p7 (5283)

Formula C₂₄H₂₈FN₂O₄

MW 427.5

InChIKey XMXHEBAFVSFQEX-NIOKDGQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.9787

PSA 66

MR 120.941

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.61011

PM7_Total_Energy_ev -5336.49945

PM7_Electronic_Energy_ev -46774.64967

PM7_Dipole_Debye 13.85618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.867

PM7_LUMO_Energy_ev -3.415

PM7_COSMO_Area_square_ang 416.36

PM7_COSMO_Volue_cubic_ang 514.57

PM7_Electron_Affinity_ev 3.415

PM7_Ionization_Energy_ev 11.867

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -7.641

PM7_Electronigativity_ev 7.641

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 6.907818386180786

OPENEYE_Name 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C)F

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)c1noc2c1ccc(c2)F)C(=O)C

InChI 1/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/p+1/fC24H28FN2O4/h27H/q+1

InChI_3D 1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/p+1

AuxInfo 1/1/N:20,21,22,2,4,1,3,15,16,23,17,18,24,5,6,14,19,8,12,7,10,9,11,13,31,25,26,27,29,30,28/E:(8,9)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s6d7;s3;s5d10;s4d6;s7;s8;;;s15;s16;s13s15s16;s14;;;s22;s22;d13;s17s18s23;d14;s9s25;s11s21;s10s24;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:.868,-.4979,0;9.7669,.2663,0;9.3932,-.6613,0;;11.3782,-.3775,0;.868,1.5137,0;1.736,-.0013,0;10.7563,.4122,0;1.736,1.0058,0;10.0152,-1.451,0;11.0108,-1.3131,0;0,1.0058,0;2.6938,-.3126,0;11.1259,1.3414,0;4.1166,-1.5058,0;3.1957,-2.9763,0;4.9685,-2.0394,0;4.0476,-3.5098,0;3.2345,-1.977,0;12.1154,1.4859,0;12.6193,-1.9556,0;7.6612,-2.6587,0;6.6711,-2.7989,0;8.6513,-2.5186,0;3.2858,.5022,0;4.9383,-3.0441,0;10.506,2.1261,0;2.6938,1.3168,0;11.6296,-2.0987,0;9.6415,-2.3785,0;-.8675,1.5033,0;.8677,-.9979,0;9.4576,.6591,0;8.8983,-.7321,0;-.4327,-.2506,0;11.8729,-.3045,0;.868,2.0137,0;3.8084,-1.1121,0;4.4512,-1.1343,0;3.0075,-3.4395,0;2.7069,-2.8709,0;5.1554,-1.5756,0;5.4579,-2.1419,0;4.3535,-3.9053,0;3.7119,-3.8804,0;2.7392,-2.0456,0;12.1877,.9911,0;12.0432,1.9806,0;12.6102,1.5581,0;12.5478,-1.4608,0;13.1141,-1.8841,0;12.6908,-2.4505,0;7.7313,-3.1538,0;7.5911,-2.1637,0;6.7411,-3.2939,0;6.601,-2.3038,0;8.7214,-3.0137,0;8.5813,-2.0236,0;5.0914,-3.52,0;

Duplicates DB04946_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p7.sdf

Formula	C₂₄H₂₈FN₂O₄
MW	427.5
InChIKey	XMXHEBAFVSFQEX-NIOKDGQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.9787
PSA	66
MR	120.941
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.61011
PM7_Total_Energy_ev	-5336.49945
PM7_Electronic_Energy_ev	-46774.64967
PM7_Dipole_Debye	13.85618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.867
PM7_LUMO_Energy_ev	-3.415
PM7_COSMO_Area_square_ang	416.36
PM7_COSMO_Volue_cubic_ang	514.57
PM7_Electron_Affinity_ev	3.415
PM7_Ionization_Energy_ev	11.867
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-7.641
PM7_Electronigativity_ev	7.641
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	6.907818386180786
OPENEYE_Name	1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C)F
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)c1noc2c1ccc(c2)F)C(=O)C
InChI	1/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/p+1/fC24H28FN2O4/h27H/q+1
InChI_3D	1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/p+1
AuxInfo	1/1/N:20,21,22,2,4,1,3,15,16,23,17,18,24,5,6,14,19,8,12,7,10,9,11,13,31,25,26,27,29,30,28/E:(8,9)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s6d7;s3;s5d10;s4d6;s7;s8;;;s15;s16;s13s15s16;s14;;;s22;s22;d13;s17s18s23;d14;s9s25;s11s21;s10s24;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:.868,-.4979,0;9.7669,.2663,0;9.3932,-.6613,0;;11.3782,-.3775,0;.868,1.5137,0;1.736,-.0013,0;10.7563,.4122,0;1.736,1.0058,0;10.0152,-1.451,0;11.0108,-1.3131,0;0,1.0058,0;2.6938,-.3126,0;11.1259,1.3414,0;4.1166,-1.5058,0;3.1957,-2.9763,0;4.9685,-2.0394,0;4.0476,-3.5098,0;3.2345,-1.977,0;12.1154,1.4859,0;12.6193,-1.9556,0;7.6612,-2.6587,0;6.6711,-2.7989,0;8.6513,-2.5186,0;3.2858,.5022,0;4.9383,-3.0441,0;10.506,2.1261,0;2.6938,1.3168,0;11.6296,-2.0987,0;9.6415,-2.3785,0;-.8675,1.5033,0;.8677,-.9979,0;9.4576,.6591,0;8.8983,-.7321,0;-.4327,-.2506,0;11.8729,-.3045,0;.868,2.0137,0;3.8084,-1.1121,0;4.4512,-1.1343,0;3.0075,-3.4395,0;2.7069,-2.8709,0;5.1554,-1.5756,0;5.4579,-2.1419,0;4.3535,-3.9053,0;3.7119,-3.8804,0;2.7392,-2.0456,0;12.1877,.9911,0;12.0432,1.9806,0;12.6102,1.5581,0;12.5478,-1.4608,0;13.1141,-1.8841,0;12.6908,-2.4505,0;7.7313,-3.1538,0;7.5911,-2.1637,0;6.7411,-3.2939,0;6.601,-2.3038,0;8.7214,-3.0137,0;8.5813,-2.0236,0;5.0914,-3.52,0;
Duplicates	DB04946_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p7.sdf