CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11957_p0 (9680)

Formula C₂₀H₁₉F₅N₂O

MW 398.38

InChIKey YBAWYTYNMZWMMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.3094

PSA 37.05

MR 96.4734

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.83257

PM7_Total_Energy_ev -5708.27975

PM7_Electronic_Energy_ev -37629.52657

PM7_Dipole_Debye 4.51952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 407.48

PM7_COSMO_Volue_cubic_ang 443.11

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.6093333636915603

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

SMILES c1cc(cc(c1)OCC(C(F)F)(F)F)CNCCc2c[nH]c3c2ccc(c3)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2CCNCc1cccc(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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOFFFFFHHHHHHHHHHHHHHHHHHH/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;/rC:1.924,-6.3495,0;.868,-.4978,0;2.59,-5.6035,0;.9405,-6.1419,0;;1.2989,-4.4443,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.2824,-4.6519,0;2.6938,-.3125,0;1.736,1.0058,0;.6229,-5.1883,0;0,1.0058,0;3.0028,-1.2636,0;2.9515,-3.9088,0;3.3117,-2.2146,0;-1.0236,-5.7258,0;-2.3598,-7.214,0;-1.6917,-6.4699,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.3555,-4.9817,0;-.8675,1.5032,0;-1.6157,-7.8821,0;-3.1039,-6.5459,0;-.9476,-7.138,0;-2.4358,-5.8018,0;2.0799,-6.8246,0;.8677,-.9978,0;3.0792,-5.7068,0;.6076,-6.5149,0;-.4327,-.2506,0;1.1451,-3.9686,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.58,-3.5742,0;3.3231,-4.2434,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.3956,-5.3918,0;-.6516,-6.0598,0;-2.6938,-7.586,0;2.8483,1.7924,0;4.1098,-3.2697,0;

Duplicates DB11957_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p0.sdf

Formula	C₂₀H₁₉F₅N₂O
MW	398.38
InChIKey	YBAWYTYNMZWMMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.3094
PSA	37.05
MR	96.4734
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.83257
PM7_Total_Energy_ev	-5708.27975
PM7_Electronic_Energy_ev	-37629.52657
PM7_Dipole_Debye	4.51952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	407.48
PM7_COSMO_Volue_cubic_ang	443.11
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.6093333636915603
OPENEYE_Name	2-(6-fluoro-1~{H}-indol-3-yl)-~{N}-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILES	c1cc(cc(c1)OCC(C(F)F)(F)F)CNCCc2c[nH]c3c2ccc(c3)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2CCNCc1cccc(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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOFFFFFHHHHHHHHHHHHHHHHHHH/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;/rC:1.924,-6.3495,0;.868,-.4978,0;2.59,-5.6035,0;.9405,-6.1419,0;;1.2989,-4.4443,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.2824,-4.6519,0;2.6938,-.3125,0;1.736,1.0058,0;.6229,-5.1883,0;0,1.0058,0;3.0028,-1.2636,0;2.9515,-3.9088,0;3.3117,-2.2146,0;-1.0236,-5.7258,0;-2.3598,-7.214,0;-1.6917,-6.4699,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.3555,-4.9817,0;-.8675,1.5032,0;-1.6157,-7.8821,0;-3.1039,-6.5459,0;-.9476,-7.138,0;-2.4358,-5.8018,0;2.0799,-6.8246,0;.8677,-.9978,0;3.0792,-5.7068,0;.6076,-6.5149,0;-.4327,-.2506,0;1.1451,-3.9686,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.58,-3.5742,0;3.3231,-4.2434,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.3956,-5.3918,0;-.6516,-6.0598,0;-2.6938,-7.586,0;2.8483,1.7924,0;4.1098,-3.2697,0;
Duplicates	DB11957_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11957_p0.sdf