CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11957_p7 (9681)

Formula C₂₀H₂₀F₅N₂O

MW 399.39

InChIKey YBAWYTYNMZWMMJ-WSGRFRSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.8923

PSA 41.63

MR 97.7311

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.42168

PM7_Total_Energy_ev -5715.51537

PM7_Electronic_Energy_ev -37493.78111

PM7_Dipole_Debye 5.25414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.351

PM7_LUMO_Energy_ev -4.119

PM7_COSMO_Area_square_ang 410.38

PM7_COSMO_Volue_cubic_ang 447.59

PM7_Electron_Affinity_ev 4.119

PM7_Ionization_Energy_ev 11.351

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -7.735

PM7_Electronigativity_ev 7.735

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 8.272984651548672

OPENEYE_Name 2-(6-fluoro-1~{H}-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ammonium

SMILES c1cc(cc(c1)OCC(C(F)F)(F)F)C[NH2+]CCc2c[nH]c3c2ccc(c3)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2CC[NH2+]Cc1cccc(c1)OCC(C(F)F)(F)F

InChI 1/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2/p+1/fC20H20F5N2O/h26H/q+1

InChI_3D 1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2/p+1

AuxInfo 1/1/N:1,3,4,5,2,15,17,6,7,16,8,18,10,11,14,13,9,12,19,20,24,25,26,27,28,22,21,23/E:(22,23)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNN+OFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s3d6;d8s9;s7d9;d4s6;s5d7;s11;s10;s15;;;s18s19;s8s12;s16s17;s13s18;s14;s19;s19;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s22;/rC:5.5296,-6.227,0;.868,-.4978,0;5.2165,-5.2772,0;4.8581,-6.9749,0;;3.5671,-5.8158,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;3.8734,-6.7731,0;0,1.0058,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;3.5157,-8.4679,0;4.1364,-10.3691,0;3.826,-9.4185,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.2053,-7.5172,0;-.8675,1.5032,0;5.087,-10.0587,0;3.1857,-10.6794,0;4.7766,-9.1081,0;2.8754,-9.7288,0;6.019,-6.3296,0;.8677,-.9978,0;5.5506,-4.9052,0;5.0147,-7.4498,0;-.4327,-.2506,0;3.0782,-5.7111,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.0403,-8.623,0;3.991,-8.3127,0;4.2915,-10.8444,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates DB11957_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p7.sdf

Formula	C₂₀H₂₀F₅N₂O
MW	399.39
InChIKey	YBAWYTYNMZWMMJ-WSGRFRSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.8923
PSA	41.63
MR	97.7311
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.42168
PM7_Total_Energy_ev	-5715.51537
PM7_Electronic_Energy_ev	-37493.78111
PM7_Dipole_Debye	5.25414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.351
PM7_LUMO_Energy_ev	-4.119
PM7_COSMO_Area_square_ang	410.38
PM7_COSMO_Volue_cubic_ang	447.59
PM7_Electron_Affinity_ev	4.119
PM7_Ionization_Energy_ev	11.351
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-7.735
PM7_Electronigativity_ev	7.735
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	8.272984651548672
OPENEYE_Name	2-(6-fluoro-1~{H}-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)OCC(C(F)F)(F)F)C[NH2+]CCc2c[nH]c3c2ccc(c3)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2CC[NH2+]Cc1cccc(c1)OCC(C(F)F)(F)F
InChI	1/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2/p+1/fC20H20F5N2O/h26H/q+1
InChI_3D	1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2/p+1
AuxInfo	1/1/N:1,3,4,5,2,15,17,6,7,16,8,18,10,11,14,13,9,12,19,20,24,25,26,27,28,22,21,23/E:(22,23)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNN+OFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s3d6;d8s9;s7d9;d4s6;s5d7;s11;s10;s15;;;s18s19;s8s12;s16s17;s13s18;s14;s19;s19;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s22;/rC:5.5296,-6.227,0;.868,-.4978,0;5.2165,-5.2772,0;4.8581,-6.9749,0;;3.5671,-5.8158,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;3.8734,-6.7731,0;0,1.0058,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;3.5157,-8.4679,0;4.1364,-10.3691,0;3.826,-9.4185,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.2053,-7.5172,0;-.8675,1.5032,0;5.087,-10.0587,0;3.1857,-10.6794,0;4.7766,-9.1081,0;2.8754,-9.7288,0;6.019,-6.3296,0;.8677,-.9978,0;5.5506,-4.9052,0;5.0147,-7.4498,0;-.4327,-.2506,0;3.0782,-5.7111,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.0403,-8.623,0;3.991,-8.3127,0;4.2915,-10.8444,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	DB11957_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p7.sdf