CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12115_p0 (9852)

Formula C₂₉H₃₈FN₂O₂

MW 465.63

InChIKey FNYFFCOCVNTJCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 4.8184

PSA 29.54

MR 142.27

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.58953

PM7_Total_Energy_ev -5497.21756

PM7_Electronic_Energy_ev -56113.82513

PM7_Dipole_Debye 9.32741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.07

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 447.08

PM7_COSMO_Volue_cubic_ang 602.11

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 11.07

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -7.315

PM7_Electronigativity_ev 7.315

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 7.1250632490013315

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

SMILES c1ccc(cc1)C(C(=O)OC2C[N+]3(CCC2CC3)CCc4ccc(cc4)F)(C)N5CCCCC5

Canonical_SMILES Fc1ccc(cc1)CC[N@+]12CC[C@H](CC1)[C@H](C2)OC(=O)[C@](c1ccccc1)(N1CCCCC1)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

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/t24-,27-,29-,32+/m0/s1

AuxInfo 1/0/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)/CRV:32+1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1602,3.4476,0;2.3917,2.8077,0;4.1006,3.1073,0;2.5653,1.8176,0;4.2742,2.1172,0;-1.6196,5.6448,0;.1154,5.6448,0;-1.6196,6.65,0;.1154,6.65,0;-.7521,5.1473,0;3.5074,1.4674,0;-.7521,7.1577,0;2.8247,-.429,0;4.459,-3.9602,0;5.2276,-3.3204,0;3.5187,-3.62,0;;-1.9631,.0354,0;5.054,-2.3303,0;3.3451,-2.6299,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.7946,-.0837,0;-.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;3.0739,3.94,0;1.9222,2.9799,0;4.4835,3.4289,0;2.181,1.4977,0;4.7444,1.9472,0;-2.0522,5.3942,0;.548,5.3942,0;-2.0533,6.8987,0;.5491,6.8987,0;4.209,-4.3933,0;4.8414,-4.2824,0;5.4763,-3.7541,0;5.6978,-3.1503,0;3.0187,-3.62,0;3.4323,-4.1125,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;5.554,-2.3318,0;5.1432,-1.8383,0;3.0938,-2.1977,0;2.8754,-2.8014,0;.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;4.881,-.5761,0;4.7083,.4088,0;5.2871,.0027,0;-.2521,4.1473,0;-1.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;

Duplicates DB12115_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p0.sdf

Formula	C₂₉H₃₈FN₂O₂
MW	465.63
InChIKey	FNYFFCOCVNTJCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	4.8184
PSA	29.54
MR	142.27
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.58953
PM7_Total_Energy_ev	-5497.21756
PM7_Electronic_Energy_ev	-56113.82513
PM7_Dipole_Debye	9.32741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.07
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	447.08
PM7_COSMO_Volue_cubic_ang	602.11
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	11.07
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-7.315
PM7_Electronigativity_ev	7.315
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	7.1250632490013315
OPENEYE_Name	[(3~{R})-1-[2-(4-fluorophenyl)ethyl]quinuclidin-1-ium-3-yl] (2~{S})-2-phenyl-2-(1-piperidyl)propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[N+]3(CCC2CC3)CCc4ccc(cc4)F)(C)N5CCCCC5
Canonical_SMILES	Fc1ccc(cc1)CC[N@+]12CC[C@H](CC1)[C@H](C2)OC(=O)[C@](c1ccccc1)(N1CCCCC1)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
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/t24-,27-,29-,32+/m0/s1
AuxInfo	1/0/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)/CRV:32+1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1602,3.4476,0;2.3917,2.8077,0;4.1006,3.1073,0;2.5653,1.8176,0;4.2742,2.1172,0;-1.6196,5.6448,0;.1154,5.6448,0;-1.6196,6.65,0;.1154,6.65,0;-.7521,5.1473,0;3.5074,1.4674,0;-.7521,7.1577,0;2.8247,-.429,0;4.459,-3.9602,0;5.2276,-3.3204,0;3.5187,-3.62,0;;-1.9631,.0354,0;5.054,-2.3303,0;3.3451,-2.6299,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.7946,-.0837,0;-.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;3.0739,3.94,0;1.9222,2.9799,0;4.4835,3.4289,0;2.181,1.4977,0;4.7444,1.9472,0;-2.0522,5.3942,0;.548,5.3942,0;-2.0533,6.8987,0;.5491,6.8987,0;4.209,-4.3933,0;4.8414,-4.2824,0;5.4763,-3.7541,0;5.6978,-3.1503,0;3.0187,-3.62,0;3.4323,-4.1125,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;5.554,-2.3318,0;5.1432,-1.8383,0;3.0938,-2.1977,0;2.8754,-2.8014,0;.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;4.881,-.5761,0;4.7083,.4088,0;5.2871,.0027,0;-.2521,4.1473,0;-1.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;
Duplicates	DB12115_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12115_p0.sdf