CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12115_p7 (9853)

Formula C₂₉H₃₉FN₂O₂

MW 466.64

InChIKey FNYFFCOCVNTJCD-YNFXKAEONA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.0326

PSA 30.74

MR 143.233

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.25177

PM7_Total_Energy_ev -5502.3605

PM7_Electronic_Energy_ev -55336.37157

PM7_Dipole_Debye 14.4983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.857

PM7_LUMO_Energy_ev -6.282

PM7_COSMO_Area_square_ang 464.16

PM7_COSMO_Volue_cubic_ang 602.25

PM7_Electron_Affinity_ev 6.282

PM7_Ionization_Energy_ev 13.857

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -10.0695

PM7_Electronigativity_ev 10.0695

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 13.385456138613861

OPENEYE_Name [(3~{R})-1-[2-(4-fluorophenyl)ethyl]quinuclidin-1-ium-3-yl] (2~{S})-2-phenyl-2-piperidin-1-ium-1-yl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2C[N+]3(CCC2CC3)CCc4ccc(cc4)F)(C)[NH+]5CCCCC5

Canonical_SMILES Fc1ccc(cc1)CC[N@+]12CC[C@H](CC1)[C@H](C2)OC(=O)[C@@]([NH+]1CCCCC1)(c1ccccc1)C

InChI 1/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/p+1/fC29H39FN2O2/h31H/q+2

InChI_3D 1S/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/p+1/t24-,27-,29-,32+/m0/s1

AuxInfo 1/1/N:26,1,14,2,3,15,16,4,5,6,7,8,9,27,17,18,19,20,28,21,22,23,10,24,11,12,25,13,29,34,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/F:m/E:m/CRV:32+1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s14;s14;;;s15;s16;s17;s18;;s17s18;s23s24;;s10;s27;s11s13s26;s19s20s29;s21s22s23s28;d13;s13s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s30;/rC:7.5135,.3931,0;6.8737,1.1616,0;7.1733,-.5473,0;5.8836,.988,0;6.1832,-.7209,0;-1.6196,5.6448,0;.1154,5.6448,0;-1.6196,6.65,0;.1154,6.65,0;-.7521,5.1473,0;5.5333,.0459,0;-.7521,7.1577,0;2.8247,-.429,0;3.1015,-3.7182,0;2.6016,-2.8521,0;4.1016,-3.724,0;;-1.9631,.0354,0;3.1067,-1.983,0;4.6067,-2.8549,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.6369,.7286,0;-.7521,4.1473,0;-.7521,3.1473,0;3.8096,-.2563,0;4.1118,-1.9801,0;-.7521,2.1473,0;2.4817,-1.3684,0;2.1826,.3376,0;-.7521,8.1577,0;8.006,.4794,0;7.0458,1.631,0;7.4949,-.9302,0;5.5637,1.3723,0;6.0131,-1.1911,0;-2.0522,5.3942,0;.548,5.3942,0;-2.0533,6.8987,0;.5491,6.8987,0;3.1864,-4.2109,0;2.6314,-3.8882,0;2.2182,-3.1731,0;2.2192,-2.5299,0;4.5707,-3.8968,0;4.0123,-4.216,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;2.637,-1.8116,0;3.193,-1.4905,0;4.9919,-2.5362,0;4.9882,-3.1782,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;4.1294,.815,0;3.1444,.6423,0;3.5506,1.2211,0;-.2521,4.1473,0;-1.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;4.5825,-1.8113,0;

Duplicates DB12115_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p7.sdf

Formula	C₂₉H₃₉FN₂O₂
MW	466.64
InChIKey	FNYFFCOCVNTJCD-YNFXKAEONA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.0326
PSA	30.74
MR	143.233
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.25177
PM7_Total_Energy_ev	-5502.3605
PM7_Electronic_Energy_ev	-55336.37157
PM7_Dipole_Debye	14.4983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.857
PM7_LUMO_Energy_ev	-6.282
PM7_COSMO_Area_square_ang	464.16
PM7_COSMO_Volue_cubic_ang	602.25
PM7_Electron_Affinity_ev	6.282
PM7_Ionization_Energy_ev	13.857
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-10.0695
PM7_Electronigativity_ev	10.0695
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	13.385456138613861
OPENEYE_Name	[(3~{R})-1-[2-(4-fluorophenyl)ethyl]quinuclidin-1-ium-3-yl] (2~{S})-2-phenyl-2-piperidin-1-ium-1-yl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[N+]3(CCC2CC3)CCc4ccc(cc4)F)(C)[NH+]5CCCCC5
Canonical_SMILES	Fc1ccc(cc1)CC[N@+]12CC[C@H](CC1)[C@H](C2)OC(=O)[C@@]([NH+]1CCCCC1)(c1ccccc1)C
InChI	1/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/p+1/fC29H39FN2O2/h31H/q+2
InChI_3D	1S/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/p+1/t24-,27-,29-,32+/m0/s1
AuxInfo	1/1/N:26,1,14,2,3,15,16,4,5,6,7,8,9,27,17,18,19,20,28,21,22,23,10,24,11,12,25,13,29,34,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/F:m/E:m/CRV:32+1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s14;s14;;;s15;s16;s17;s18;;s17s18;s23s24;;s10;s27;s11s13s26;s19s20s29;s21s22s23s28;d13;s13s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s30;/rC:7.5135,.3931,0;6.8737,1.1616,0;7.1733,-.5473,0;5.8836,.988,0;6.1832,-.7209,0;-1.6196,5.6448,0;.1154,5.6448,0;-1.6196,6.65,0;.1154,6.65,0;-.7521,5.1473,0;5.5333,.0459,0;-.7521,7.1577,0;2.8247,-.429,0;3.1015,-3.7182,0;2.6016,-2.8521,0;4.1016,-3.724,0;;-1.9631,.0354,0;3.1067,-1.983,0;4.6067,-2.8549,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.6369,.7286,0;-.7521,4.1473,0;-.7521,3.1473,0;3.8096,-.2563,0;4.1118,-1.9801,0;-.7521,2.1473,0;2.4817,-1.3684,0;2.1826,.3376,0;-.7521,8.1577,0;8.006,.4794,0;7.0458,1.631,0;7.4949,-.9302,0;5.5637,1.3723,0;6.0131,-1.1911,0;-2.0522,5.3942,0;.548,5.3942,0;-2.0533,6.8987,0;.5491,6.8987,0;3.1864,-4.2109,0;2.6314,-3.8882,0;2.2182,-3.1731,0;2.2192,-2.5299,0;4.5707,-3.8968,0;4.0123,-4.216,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;2.637,-1.8116,0;3.193,-1.4905,0;4.9919,-2.5362,0;4.9882,-3.1782,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;4.1294,.815,0;3.1444,.6423,0;3.5506,1.2211,0;-.2521,4.1473,0;-1.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;4.5825,-1.8113,0;
Duplicates	DB12115_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p7.sdf