CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197621_p7 (2540499)

Formula C₂₁H₂₂F₃N₄O₂

MW 419.43

InChIKey SHNIXXLOESSTKY-DUOPELSWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 2.9795

PSA 72.46

MR 105.601

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.4186

PM7_Total_Energy_ev -5600.62741

PM7_Electronic_Energy_ev -41636.36646

PM7_Dipole_Debye 20.26451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.348

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 428.64

PM7_COSMO_Volue_cubic_ang 485.59

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 12.348

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -8.08

PM7_Electronigativity_ev 8.08

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 7.648359887535145

OPENEYE_Name (~{R})-benzyl-methyl-[(2~{R})-2-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]ammonium

SMILES c1ccc(cc1)C[NH+](C)CC(C)NC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F

Canonical_SMILES C[N@H+](Cc1ccccc1)C[C@H](NC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)C

InChI 1/C21H21F3N4O2/c1-14(12-28(2)13-15-7-4-3-5-8-15)25-19(29)17-10-6-9-16(11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/p+1/fC21H22F3N4O2/h25,28H/q+1

InChI_3D 1S/C21H21F3N4O2/c1-14(12-28(2)13-15-7-4-3-5-8-15)25-19(29)17-10-6-9-16(11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/p+1/t14-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,4,7,8,5,6,9,19,18,20,12,10,11,13,15,14,21,28,29,30,24,22,23,25,26,27/E:(4,5)(7,8)(22,23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s10;;s11;;;s12;;s16s19;s14;s13d14;d13;s15s20;s17s18s19;d15;s14s23;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:6.0307,-7.6241,0;5.2235,-8.2144,0;5.9288,-6.6293,0;2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;4.3051,-7.8058,0;5.0104,-6.2206,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;4.1939,-6.8068,0;;-1.308,.9518,0;.3579,-3.4583,0;-.3743,-4.7743,0;2.7731,-5.0802,0;3.2803,-6.4003,0;1.453,-5.5873,0;.5393,-5.1808,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;.9459,-4.2671,0;2.3666,-5.9938,0;-.6366,-3.563,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;6.4875,-7.8274,0;5.2766,-8.7116,0;6.3337,-6.3359,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;3.9016,-8.101,0;4.9595,-5.7232,0;-.3192,-1.779,0;-.5776,-5.2311,0;-.1711,-4.3175,0;-.8311,-4.571,0;2.3163,-4.8769,0;3.23,-5.2834,0;2.9764,-4.6234,0;3.077,-6.8572,0;3.4835,-5.9435,0;1.6562,-5.1305,0;1.2497,-6.0441,0;.3361,-5.6376,0;1.4431,-4.2148,0;2.1634,-6.4506,0;

Duplicates CHEMBL5197621_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p7.sdf

Formula	C₂₁H₂₂F₃N₄O₂
MW	419.43
InChIKey	SHNIXXLOESSTKY-DUOPELSWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	2.9795
PSA	72.46
MR	105.601
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.4186
PM7_Total_Energy_ev	-5600.62741
PM7_Electronic_Energy_ev	-41636.36646
PM7_Dipole_Debye	20.26451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.348
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	428.64
PM7_COSMO_Volue_cubic_ang	485.59
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	12.348
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-8.08
PM7_Electronigativity_ev	8.08
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	7.648359887535145
OPENEYE_Name	(~{R})-benzyl-methyl-[(2~{R})-2-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]ammonium
SMILES	c1ccc(cc1)C[NH+](C)CC(C)NC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F
Canonical_SMILES	C[N@H+](Cc1ccccc1)C[C@H](NC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)C
InChI	1/C21H21F3N4O2/c1-14(12-28(2)13-15-7-4-3-5-8-15)25-19(29)17-10-6-9-16(11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/p+1/fC21H22F3N4O2/h25,28H/q+1
InChI_3D	1S/C21H21F3N4O2/c1-14(12-28(2)13-15-7-4-3-5-8-15)25-19(29)17-10-6-9-16(11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/p+1/t14-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,4,7,8,5,6,9,19,18,20,12,10,11,13,15,14,21,28,29,30,24,22,23,25,26,27/E:(4,5)(7,8)(22,23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s10;;s11;;;s12;;s16s19;s14;s13d14;d13;s15s20;s17s18s19;d15;s14s23;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:6.0307,-7.6241,0;5.2235,-8.2144,0;5.9288,-6.6293,0;2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;4.3051,-7.8058,0;5.0104,-6.2206,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;4.1939,-6.8068,0;;-1.308,.9518,0;.3579,-3.4583,0;-.3743,-4.7743,0;2.7731,-5.0802,0;3.2803,-6.4003,0;1.453,-5.5873,0;.5393,-5.1808,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;.9459,-4.2671,0;2.3666,-5.9938,0;-.6366,-3.563,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;6.4875,-7.8274,0;5.2766,-8.7116,0;6.3337,-6.3359,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;3.9016,-8.101,0;4.9595,-5.7232,0;-.3192,-1.779,0;-.5776,-5.2311,0;-.1711,-4.3175,0;-.8311,-4.571,0;2.3163,-4.8769,0;3.23,-5.2834,0;2.9764,-4.6234,0;3.077,-6.8572,0;3.4835,-5.9435,0;1.6562,-5.1305,0;1.2497,-6.0441,0;.3361,-5.6376,0;1.4431,-4.2148,0;2.1634,-6.4506,0;
Duplicates	CHEMBL5197621_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p7.sdf