CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07830_p7 (7324)

Formula C₂₀H₂₀F₃N₂O₃

MW 393.39

InChIKey DIRIFWIKLRTNMB-YBRGCZOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 1.9396

PSA 66.41

MR 99.5361

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.64815

PM7_Total_Energy_ev -5373.71261

PM7_Electronic_Energy_ev -38590.83251

PM7_Dipole_Debye 16.08562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.604

PM7_LUMO_Energy_ev -4.364

PM7_COSMO_Area_square_ang 378.88

PM7_COSMO_Volue_cubic_ang 434.71

PM7_Electron_Affinity_ev 4.364

PM7_Ionization_Energy_ev 10.604

PM7_Energy_Gap_ev 6.24

PM7_Global_Hardness_ev 3.12

PM7_Global_Softness_ev 0.32051282051282054

PM7_Chemical_Potential_ev -7.484

PM7_Electronigativity_ev 7.484

PM7_Back_Donation_Energy_ev -0.78

PM7_Electrophilicity_ev 8.976002564102565

OPENEYE_Name [(3~{R},4~{R})-1-[2-(1,3-benzodioxol-5-yl)ethyl]-6-oxo-4-(2,4,5-trifluorophenyl)-3-piperidyl]ammonium

SMILES c1cc2c(cc1CCN3C(=O)CC(C(C3)[NH3+])c4cc(c(cc4F)F)F)OCO2

Canonical_SMILES O=C1C[C@@H]([C@H](CN1CCc1ccc2c(c1)OCO2)[NH3+])c1cc(F)c(cc1F)F

InChI 1/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/p+1/fC20H20F3N2O3/h24H/q+1

InChI_3D 1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/p+1/t13-,17+/m1/s1

AuxInfo 1/1/N:1,2,19,20,4,3,14,5,15,16,7,6,17,11,10,12,18,8,9,13,27,26,28,22,21,23,24,25/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;s4d8;s3;d5s6;s5d10;;s13;;;s6s14;s15s17;s7;s19;s13s15s20;s18;d13;s8s16;s9s16;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:-.8703,5.5145,0;-.8748,6.5202,0;-2.1081,-1.1661,0;.8659,5.5119,0;-1.4233,-3.0507,0;-1.1236,-1.3417,0;0,5.0104,0;-.0002,7.0167,0;.8712,6.512,0;-2.7535,-1.9368,0;-.7779,-2.2801,0;-2.4144,-2.883,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;1.2123,8.1054,0;;.8675,.4975,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.5912,.7997,0;-1.735,2.0001,0;.2107,8.0014,0;1.6207,7.1847,0;-3.7379,-1.7612,0;.2073,-2.4513,0;-3.0564,-3.6496,0;-1.303,5.2639,0;-1.3075,6.7708,0;-2.2789,-.6962,0;1.2984,5.2611,0;-1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.109,8.5946,0;1.6881,8.2592,0;.321,-.3833,0;1.0376,.0273,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;

Duplicates DB07830_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07830_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07830_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07830_p7.sdf

Formula	C₂₀H₂₀F₃N₂O₃
MW	393.39
InChIKey	DIRIFWIKLRTNMB-YBRGCZOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	1.9396
PSA	66.41
MR	99.5361
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.64815
PM7_Total_Energy_ev	-5373.71261
PM7_Electronic_Energy_ev	-38590.83251
PM7_Dipole_Debye	16.08562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.604
PM7_LUMO_Energy_ev	-4.364
PM7_COSMO_Area_square_ang	378.88
PM7_COSMO_Volue_cubic_ang	434.71
PM7_Electron_Affinity_ev	4.364
PM7_Ionization_Energy_ev	10.604
PM7_Energy_Gap_ev	6.24
PM7_Global_Hardness_ev	3.12
PM7_Global_Softness_ev	0.32051282051282054
PM7_Chemical_Potential_ev	-7.484
PM7_Electronigativity_ev	7.484
PM7_Back_Donation_Energy_ev	-0.78
PM7_Electrophilicity_ev	8.976002564102565
OPENEYE_Name	[(3~{R},4~{R})-1-[2-(1,3-benzodioxol-5-yl)ethyl]-6-oxo-4-(2,4,5-trifluorophenyl)-3-piperidyl]ammonium
SMILES	c1cc2c(cc1CCN3C(=O)CC(C(C3)[NH3+])c4cc(c(cc4F)F)F)OCO2
Canonical_SMILES	O=C1C[C@@H]([C@H](CN1CCc1ccc2c(c1)OCO2)[NH3+])c1cc(F)c(cc1F)F
InChI	1/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/p+1/fC20H20F3N2O3/h24H/q+1
InChI_3D	1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/p+1/t13-,17+/m1/s1
AuxInfo	1/1/N:1,2,19,20,4,3,14,5,15,16,7,6,17,11,10,12,18,8,9,13,27,26,28,22,21,23,24,25/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;s4d8;s3;d5s6;s5d10;;s13;;;s6s14;s15s17;s7;s19;s13s15s20;s18;d13;s8s16;s9s16;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:-.8703,5.5145,0;-.8748,6.5202,0;-2.1081,-1.1661,0;.8659,5.5119,0;-1.4233,-3.0507,0;-1.1236,-1.3417,0;0,5.0104,0;-.0002,7.0167,0;.8712,6.512,0;-2.7535,-1.9368,0;-.7779,-2.2801,0;-2.4144,-2.883,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;1.2123,8.1054,0;;.8675,.4975,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.5912,.7997,0;-1.735,2.0001,0;.2107,8.0014,0;1.6207,7.1847,0;-3.7379,-1.7612,0;.2073,-2.4513,0;-3.0564,-3.6496,0;-1.303,5.2639,0;-1.3075,6.7708,0;-2.2789,-.6962,0;1.2984,5.2611,0;-1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.109,8.5946,0;1.6881,8.2592,0;.321,-.3833,0;1.0376,.0273,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;
Duplicates	DB07830_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07830_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07830_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07830_p7.sdf