CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13552_p7 (11310)

Formula C₂₂H₂₄F₄NO₂

MW 410.44

InChIKey GPMXUUPHFNMNDH-HFSKBMPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.9431

PSA 41.74

MR 106.437

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.50819

PM7_Total_Energy_ev -5660.14112

PM7_Electronic_Energy_ev -42062.92404

PM7_Dipole_Debye 11.96761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.831

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 403.5

PM7_COSMO_Volue_cubic_ang 475.5

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 12.831

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -8.3375

PM7_Electronigativity_ev 8.3375

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 7.734940052297763

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one

SMILES c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F)O

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@@](CC1)(O)c1cccc(c1)C(F)(F)F

InChI 1/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2/p+1/fC22H24F4NO2/h27H/q+1

InChI_3D 1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2/p+1

AuxInfo 1/1/N:1,20,4,5,19,2,3,6,7,14,15,21,16,17,8,9,10,11,12,13,18,22,26,27,28,29,23,24,25/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;s9;;;s14;s15;s10s14s15;s13;s19;s20;s11;s16s17s21;d13;s18;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s25;s23;/rC:2.7542,-1.9343,0;-3.3668,7.3464,0;-1.7352,6.7562,0;2.1088,-1.1704,0;2.4109,-2.879,0;-3.0248,8.2916,0;-1.3933,7.7014,0;.7802,-2.2864,0;-2.7202,6.5835,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-2.0363,8.474,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.0806,-3.9997,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2796,-.7005,0;2.7336,-3.2609,0;-3.3481,8.6731,0;-.9008,7.7878,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB13552_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13552_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13552_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13552_p7.sdf

Formula	C₂₂H₂₄F₄NO₂
MW	410.44
InChIKey	GPMXUUPHFNMNDH-HFSKBMPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.9431
PSA	41.74
MR	106.437
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.50819
PM7_Total_Energy_ev	-5660.14112
PM7_Electronic_Energy_ev	-42062.92404
PM7_Dipole_Debye	11.96761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.831
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	403.5
PM7_COSMO_Volue_cubic_ang	475.5
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	12.831
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-8.3375
PM7_Electronigativity_ev	8.3375
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	7.734940052297763
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F)O
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@@](CC1)(O)c1cccc(c1)C(F)(F)F
InChI	1/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2/p+1/fC22H24F4NO2/h27H/q+1
InChI_3D	1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2/p+1
AuxInfo	1/1/N:1,20,4,5,19,2,3,6,7,14,15,21,16,17,8,9,10,11,12,13,18,22,26,27,28,29,23,24,25/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;s9;;;s14;s15;s10s14s15;s13;s19;s20;s11;s16s17s21;d13;s18;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s25;s23;/rC:2.7542,-1.9343,0;-3.3668,7.3464,0;-1.7352,6.7562,0;2.1088,-1.1704,0;2.4109,-2.879,0;-3.0248,8.2916,0;-1.3933,7.7014,0;.7802,-2.2864,0;-2.7202,6.5835,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-2.0363,8.474,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.0806,-3.9997,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2796,-.7005,0;2.7336,-3.2609,0;-3.3481,8.6731,0;-.9008,7.7878,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB13552_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13552_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13552_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13552_p7.sdf