CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197621_p0 (2540498)

Formula C₂₁H₂₁F₃N₄O₂

MW 418.42

InChIKey SHNIXXLOESSTKY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.3966

PSA 71.26

MR 104.343

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.94983

PM7_Total_Energy_ev -5593.23673

PM7_Electronic_Energy_ev -40785.32641

PM7_Dipole_Debye 2.42653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 430.65

PM7_COSMO_Volue_cubic_ang 483.98

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.188

PM7_Global_Hardness_ev 3.594

PM7_Global_Softness_ev 0.27824151363383415

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -0.8985

PM7_Electrophilicity_ev 3.947819838619922

OPENEYE_Name ~{N}-[(1~{R})-2-[benzyl(methyl)amino]-1-methyl-ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

SMILES c1ccc(cc1)CN(C)CC(C)NC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F

Canonical_SMILES CN(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)/f/h25H

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)/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:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6105,-3.6358,0;4.698,-3.2266,0;5.7182,-4.63,0;2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;3.885,-3.8176,0;4.9051,-5.221,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;3.9844,-4.8179,0;;-1.308,.9518,0;.3579,-3.4583,0;-.3743,-4.7743,0;2.4714,-6.9883,0;3.1755,-5.4058,0;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;6.015,-3.3418,0;4.6464,-2.7293,0;6.1753,-4.8326,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;3.4287,-3.613,0;4.959,-5.7181,0;-.3192,-1.779,0;-.5776,-5.2311,0;-.1711,-4.3175,0;-.8311,-4.571,0;1.9742,-7.0407,0;2.9686,-6.9359,0;2.5238,-7.4856,0;2.8815,-5.0014,0;3.4695,-5.8103,0;1.2497,-6.0441,0;1.6562,-5.1305,0;.3361,-5.6376,0;1.4431,-4.2148,0;

Duplicates CHEMBL5197621_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p0.sdf

Formula	C₂₁H₂₁F₃N₄O₂
MW	418.42
InChIKey	SHNIXXLOESSTKY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.3966
PSA	71.26
MR	104.343
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.94983
PM7_Total_Energy_ev	-5593.23673
PM7_Electronic_Energy_ev	-40785.32641
PM7_Dipole_Debye	2.42653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	430.65
PM7_COSMO_Volue_cubic_ang	483.98
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.188
PM7_Global_Hardness_ev	3.594
PM7_Global_Softness_ev	0.27824151363383415
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-0.8985
PM7_Electrophilicity_ev	3.947819838619922
OPENEYE_Name	~{N}-[(1~{R})-2-[benzyl(methyl)amino]-1-methyl-ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILES	c1ccc(cc1)CN(C)CC(C)NC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F
Canonical_SMILES	CN(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)/f/h25H
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)/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:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6105,-3.6358,0;4.698,-3.2266,0;5.7182,-4.63,0;2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;3.885,-3.8176,0;4.9051,-5.221,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;3.9844,-4.8179,0;;-1.308,.9518,0;.3579,-3.4583,0;-.3743,-4.7743,0;2.4714,-6.9883,0;3.1755,-5.4058,0;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;6.015,-3.3418,0;4.6464,-2.7293,0;6.1753,-4.8326,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;3.4287,-3.613,0;4.959,-5.7181,0;-.3192,-1.779,0;-.5776,-5.2311,0;-.1711,-4.3175,0;-.8311,-4.571,0;1.9742,-7.0407,0;2.9686,-6.9359,0;2.5238,-7.4856,0;2.8815,-5.0014,0;3.4695,-5.8103,0;1.2497,-6.0441,0;1.6562,-5.1305,0;.3361,-5.6376,0;1.4431,-4.2148,0;
Duplicates	CHEMBL5197621_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197621_p0.sdf