CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09286_p7 (8933)

Formula C₂₁H₃₂FN₃O₂

MW 377.5

InChIKey AXKPFOAXAHJUAG-KKSJXENKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.5989

PSA 69.04

MR 113.35

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.97642

PM7_Total_Energy_ev -4611.54867

PM7_Electronic_Energy_ev -39891.39228

PM7_Dipole_Debye 14.39685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.668

PM7_LUMO_Energy_ev -6.913

PM7_COSMO_Area_square_ang 386.95

PM7_COSMO_Volue_cubic_ang 471.51

PM7_Electron_Affinity_ev 6.913

PM7_Ionization_Energy_ev 14.668

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -10.7905

PM7_Electronigativity_ev 10.7905

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 15.014170245003223

OPENEYE_Name 1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(C(=O)N)[NH+]3CCCCC3)F

Canonical_SMILES O=C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@](CC1)([NH+]1CCCCC1)C(=O)N

InChI 1/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/p+2/fC21H32FN3O2/h24-25H,23H2/q+2

InChI_3D 1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/p+2

AuxInfo 1/1/N:9,10,11,20,19,1,2,3,4,12,13,21,14,15,16,17,5,6,7,8,18,27,24,23,22,25,26/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCN+N+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;;;s10;s11;s12;s13;s8s12s13;s7;s19;s20;s14s15s18;s16s17s21;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;s24;s22;s23;/rC:2.2177,10.705,0;.5879,10.11,0;1.873,11.6492,0;.2432,11.0543,0;1.5734,9.9402,0;.884,11.8287,0;1.9163,9.0008,0;-2.2472,2.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.2615,3.8488,0;-1.9965,3.8437,0;-.8675,1.5027,0;.8675,1.5027,0;-.2644,4.854,0;-1.9994,4.8489,0;-1.1275,3.3488,0;1.2743,8.2342,0;.6322,7.4675,0;-.0098,6.7008,0;0,2.0104,0;-1.1334,5.3592,0;-3.2326,2.1736,0;2.9013,8.8281,0;-1.9015,1.0655,0;.541,12.768,0;2.71,10.6179,0;.2674,9.7262,0;2.1951,12.0316,0;-.2496,11.1392,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.09,3.3791,0;.2308,3.9366,0;-2.4892,3.9286,0;-2.1652,3.373,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2281,4.7677,0;-.0929,5.3237,0;-2.1737,5.3176,0;-2.4914,4.7597,0;.8909,8.5552,0;1.6576,7.9131,0;.2489,7.7885,0;1.0155,7.1465,0;-.3932,7.0218,0;.3735,6.3798,0;-3.5525,1.7893,0;-3.4055,2.6428,0;.3221,2.3928,0;-1.4567,5.7406,0;

Duplicates DB09286_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p7.sdf

Formula	C₂₁H₃₂FN₃O₂
MW	377.5
InChIKey	AXKPFOAXAHJUAG-KKSJXENKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.5989
PSA	69.04
MR	113.35
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.97642
PM7_Total_Energy_ev	-4611.54867
PM7_Electronic_Energy_ev	-39891.39228
PM7_Dipole_Debye	14.39685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.668
PM7_LUMO_Energy_ev	-6.913
PM7_COSMO_Area_square_ang	386.95
PM7_COSMO_Volue_cubic_ang	471.51
PM7_Electron_Affinity_ev	6.913
PM7_Ionization_Energy_ev	14.668
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-10.7905
PM7_Electronigativity_ev	10.7905
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	15.014170245003223
OPENEYE_Name	1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(C(=O)N)[NH+]3CCCCC3)F
Canonical_SMILES	O=C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@](CC1)([NH+]1CCCCC1)C(=O)N
InChI	1/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/p+2/fC21H32FN3O2/h24-25H,23H2/q+2
InChI_3D	1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/p+2
AuxInfo	1/1/N:9,10,11,20,19,1,2,3,4,12,13,21,14,15,16,17,5,6,7,8,18,27,24,23,22,25,26/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCN+N+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;;;s10;s11;s12;s13;s8s12s13;s7;s19;s20;s14s15s18;s16s17s21;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;s24;s22;s23;/rC:2.2177,10.705,0;.5879,10.11,0;1.873,11.6492,0;.2432,11.0543,0;1.5734,9.9402,0;.884,11.8287,0;1.9163,9.0008,0;-2.2472,2.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.2615,3.8488,0;-1.9965,3.8437,0;-.8675,1.5027,0;.8675,1.5027,0;-.2644,4.854,0;-1.9994,4.8489,0;-1.1275,3.3488,0;1.2743,8.2342,0;.6322,7.4675,0;-.0098,6.7008,0;0,2.0104,0;-1.1334,5.3592,0;-3.2326,2.1736,0;2.9013,8.8281,0;-1.9015,1.0655,0;.541,12.768,0;2.71,10.6179,0;.2674,9.7262,0;2.1951,12.0316,0;-.2496,11.1392,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.09,3.3791,0;.2308,3.9366,0;-2.4892,3.9286,0;-2.1652,3.373,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2281,4.7677,0;-.0929,5.3237,0;-2.1737,5.3176,0;-2.4914,4.7597,0;.8909,8.5552,0;1.6576,7.9131,0;.2489,7.7885,0;1.0155,7.1465,0;-.3932,7.0218,0;.3735,6.3798,0;-3.5525,1.7893,0;-3.4055,2.6428,0;.3221,2.3928,0;-1.4567,5.7406,0;
Duplicates	DB09286_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p7.sdf