CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16043_p7 (12761)

Formula C₃₁H₃₀FN₅O₄

MW 555.61

InChIKey HYBAKUMPISVZQP-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 5.03988

PSA 114.7

MR 153.941

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.50185

PM7_Total_Energy_ev -6785.50715

PM7_Electronic_Energy_ev -67009.11323

PM7_Dipole_Debye 35.05113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.266

PM7_LUMO_Energy_ev -1.634

PM7_COSMO_Area_square_ang 519.84

PM7_COSMO_Volue_cubic_ang 657.63

PM7_Electron_Affinity_ev 1.634

PM7_Ionization_Energy_ev 7.266

PM7_Energy_Gap_ev 5.632

PM7_Global_Hardness_ev 2.816

PM7_Global_Softness_ev 0.35511363636363635

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -0.704

PM7_Electrophilicity_ev 3.5160688920454546

OPENEYE_Name 2-[[4-[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-pyridyl]piperidin-1-ium-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

SMILES C(#N)c1ccc(c(c1)F)COc2cccc(n2)C3CC[NH+](CC3)Cc4nc5ccc(cc5n4CC6CCO6)C(=O)[O-]

Canonical_SMILES N#Cc1ccc(c(c1)F)COc1cccc(n1)[C@@H]1CC[N@H+](CC1)Cc1nc2c(n1C[C@@H]1CCO1)cc(cc2)C(=O)O

InChI 1/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/f/h36H

InChI_3D 1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/p+1/t24-/m0/s1

AuxInfo 1/1/N:2,7,8,3,5,4,6,21,22,23,24,25,26,9,10,1,31,30,29,11,27,12,13,28,16,17,14,15,19,18,20,41,32,33,34,36,35,37,39,38,40/E:(8,9)(11,12)(38,39)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d2;s2;;;s1s3d9;s4d10;s5;s6;s10d14;s9d13;s7;d8;;s12;;;;s21;s22;s23;s17s21s22;s23;s13;s19;s28;t1;s14d19;d17s18;s15s19s31;s24s25s30;d20;s26s28;s20;s18s29;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s36;/rC:8.8625,5.2723,0;10.8209,-1.6742,0;8.8562,3.5395,0;;9.3486,2.6691,0;.868,-.4979,0;9.8209,-1.6713,0;11.3285,-.8126,0;10.3639,4.3982,0;.868,1.5137,0;9.3587,4.4041,0;0,1.0058,0;10.3538,2.6632,0;1.736,-.0013,0;1.736,1.0058,0;10.8665,3.5278,0;9.3234,-.7979,0;10.831,.0609,0;3.2858,.5022,0;-.8675,1.5033,0;6.634,-1.1358,0;7.7518,.1912,0;3.6209,4.1699,0;5.8652,-.4882,0;6.983,.8388,0;2.67,4.4789,0;7.5734,-.7928,0;3.3119,3.2189,0;10.8462,1.7928,0;4.2858,.5023,0;3.0028,2.2678,0;8.3663,6.1405,0;2.6938,-.3126,0;9.8259,.0726,0;2.6938,1.3168,0;6.0358,.5024,0;-.8704,2.5033,0;2.3609,3.5279,0;-1.732,1.0008,0;11.3385,.9225,0;11.8665,3.5219,0;11.0684,-2.1087,0;8.3562,3.5424,0;-.4327,-.2506,0;9.0955,2.2379,0;.8677,-.9979,0;9.569,-2.1032,0;11.8285,-.8162,0;10.6151,4.8305,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;4.0964,4.0153,0;3.7754,4.6454,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;2.8245,4.9544,0;2.1944,4.6334,0;7.6597,-1.2853,0;3.7874,3.0644,0;11.2814,2.039,0;10.411,1.5467,0;4.2858,1.0023,0;4.2858,.0023,0;3.4784,2.1133,0;2.5273,2.4224,0;5.9509,.9951,0;

Duplicates DB16043_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p7.sdf

Formula	C₃₁H₃₀FN₅O₄
MW	555.61
InChIKey	HYBAKUMPISVZQP-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	5.03988
PSA	114.7
MR	153.941
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.50185
PM7_Total_Energy_ev	-6785.50715
PM7_Electronic_Energy_ev	-67009.11323
PM7_Dipole_Debye	35.05113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.266
PM7_LUMO_Energy_ev	-1.634
PM7_COSMO_Area_square_ang	519.84
PM7_COSMO_Volue_cubic_ang	657.63
PM7_Electron_Affinity_ev	1.634
PM7_Ionization_Energy_ev	7.266
PM7_Energy_Gap_ev	5.632
PM7_Global_Hardness_ev	2.816
PM7_Global_Softness_ev	0.35511363636363635
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-0.704
PM7_Electrophilicity_ev	3.5160688920454546
OPENEYE_Name	2-[[4-[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-pyridyl]piperidin-1-ium-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILES	C(#N)c1ccc(c(c1)F)COc2cccc(n2)C3CC[NH+](CC3)Cc4nc5ccc(cc5n4CC6CCO6)C(=O)[O-]
Canonical_SMILES	N#Cc1ccc(c(c1)F)COc1cccc(n1)[C@@H]1CC[N@H+](CC1)Cc1nc2c(n1C[C@@H]1CCO1)cc(cc2)C(=O)O
InChI	1/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/f/h36H
InChI_3D	1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/p+1/t24-/m0/s1
AuxInfo	1/1/N:2,7,8,3,5,4,6,21,22,23,24,25,26,9,10,1,31,30,29,11,27,12,13,28,16,17,14,15,19,18,20,41,32,33,34,36,35,37,39,38,40/E:(8,9)(11,12)(38,39)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d2;s2;;;s1s3d9;s4d10;s5;s6;s10d14;s9d13;s7;d8;;s12;;;;s21;s22;s23;s17s21s22;s23;s13;s19;s28;t1;s14d19;d17s18;s15s19s31;s24s25s30;d20;s26s28;s20;s18s29;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s36;/rC:8.8625,5.2723,0;10.8209,-1.6742,0;8.8562,3.5395,0;;9.3486,2.6691,0;.868,-.4979,0;9.8209,-1.6713,0;11.3285,-.8126,0;10.3639,4.3982,0;.868,1.5137,0;9.3587,4.4041,0;0,1.0058,0;10.3538,2.6632,0;1.736,-.0013,0;1.736,1.0058,0;10.8665,3.5278,0;9.3234,-.7979,0;10.831,.0609,0;3.2858,.5022,0;-.8675,1.5033,0;6.634,-1.1358,0;7.7518,.1912,0;3.6209,4.1699,0;5.8652,-.4882,0;6.983,.8388,0;2.67,4.4789,0;7.5734,-.7928,0;3.3119,3.2189,0;10.8462,1.7928,0;4.2858,.5023,0;3.0028,2.2678,0;8.3663,6.1405,0;2.6938,-.3126,0;9.8259,.0726,0;2.6938,1.3168,0;6.0358,.5024,0;-.8704,2.5033,0;2.3609,3.5279,0;-1.732,1.0008,0;11.3385,.9225,0;11.8665,3.5219,0;11.0684,-2.1087,0;8.3562,3.5424,0;-.4327,-.2506,0;9.0955,2.2379,0;.8677,-.9979,0;9.569,-2.1032,0;11.8285,-.8162,0;10.6151,4.8305,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;4.0964,4.0153,0;3.7754,4.6454,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;2.8245,4.9544,0;2.1944,4.6334,0;7.6597,-1.2853,0;3.7874,3.0644,0;11.2814,2.039,0;10.411,1.5467,0;4.2858,1.0023,0;4.2858,.0023,0;3.4784,2.1133,0;2.5273,2.4224,0;5.9509,.9951,0;
Duplicates	DB16043_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p7.sdf