CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192381 (2534755)

Formula C₂₁H₁₉F₃N₄O₄

MW 448.41

InChIKey CWJXHDIASXAVLQ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.5984

PSA 106.35

MR 105.534

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.86197

PM7_Total_Energy_ev -6156.76982

PM7_Electronic_Energy_ev -44729.64673

PM7_Dipole_Debye 5.91866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 445.55

PM7_COSMO_Volue_cubic_ang 504.99

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -5.68

PM7_Electronigativity_ev 5.68

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 4.0227431421446385

OPENEYE_Name ~{N}-[(1~{R})-2-(benzylamino)-1-(methoxymethyl)-2-oxo-ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

SMILES c1ccc(cc1)CNC(=O)C(COC)NC(=O)c2ccc(cc2)c3nc(on3)C(F)(F)F

Canonical_SMILES COC[C@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F

InChI 1/C21H19F3N4O4/c1-31-12-16(19(30)25-11-13-5-3-2-4-6-13)26-18(29)15-9-7-14(8-10-15)17-27-20(32-28-17)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,30)(H,26,29)/f/h25-26H

InChI_3D 1S/C21H19F3N4O4/c1-31-12-16(19(30)25-11-13-5-3-2-4-6-13)26-18(29)15-9-7-14(8-10-15)17-27-20(32-28-17)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,30)(H,26,29)/t16-/m1/s1

AuxInfo 1/1/N:17,1,2,3,8,9,4,5,6,7,18,19,12,10,11,20,13,15,16,14,21,30,31,32,25,24,22,23,26,27,29,28/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;;s12;;s16s19;s14;s13d14;d13;s15s20;s16s18;d15;d16;s14s23;s17s19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:-1.4214,-8.9049,0;-1.5276,-7.9105,0;-.5095,-9.3154,0;.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;-.7137,-7.3207,0;.3044,-8.7255,0;.5868,-.8097,0;1.7665,-2.4376,0;.2065,-7.7252,0;;-1.308,.9518,0;2.3533,-3.2473,0;1.7226,-5.5569,0;4.9615,-3.2097,0;1.0162,-7.1384,0;3.342,-4.3833,0;2.5323,-4.9701,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;1.9455,-4.1604,0;1.8259,-6.5516,0;3.348,-3.144,0;.8095,-5.1491,0;-.5007,1.5426,0;4.1518,-3.7965,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;-1.8263,-9.1983,0;-1.9845,-7.7073,0;-.4586,-9.8128,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-.7668,-6.8235,0;.7603,-8.9308,0;5.2549,-3.6145,0;4.6681,-2.8048,0;5.3663,-2.9163,0;.7228,-6.7335,0;1.3096,-7.5432,0;3.0486,-3.9784,0;3.6354,-4.7882,0;2.8257,-5.375,0;1.4482,-4.212,0;2.2824,-6.7555,0;

Duplicates CHEMBL5192381

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192381.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192381.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192381.sdf

Formula	C₂₁H₁₉F₃N₄O₄
MW	448.41
InChIKey	CWJXHDIASXAVLQ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.5984
PSA	106.35
MR	105.534
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.86197
PM7_Total_Energy_ev	-6156.76982
PM7_Electronic_Energy_ev	-44729.64673
PM7_Dipole_Debye	5.91866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	445.55
PM7_COSMO_Volue_cubic_ang	504.99
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-5.68
PM7_Electronigativity_ev	5.68
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	4.0227431421446385
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-(methoxymethyl)-2-oxo-ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILES	c1ccc(cc1)CNC(=O)C(COC)NC(=O)c2ccc(cc2)c3nc(on3)C(F)(F)F
Canonical_SMILES	COC[C@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F
InChI	1/C21H19F3N4O4/c1-31-12-16(19(30)25-11-13-5-3-2-4-6-13)26-18(29)15-9-7-14(8-10-15)17-27-20(32-28-17)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,30)(H,26,29)/f/h25-26H
InChI_3D	1S/C21H19F3N4O4/c1-31-12-16(19(30)25-11-13-5-3-2-4-6-13)26-18(29)15-9-7-14(8-10-15)17-27-20(32-28-17)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,30)(H,26,29)/t16-/m1/s1
AuxInfo	1/1/N:17,1,2,3,8,9,4,5,6,7,18,19,12,10,11,20,13,15,16,14,21,30,31,32,25,24,22,23,26,27,29,28/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;;s12;;s16s19;s14;s13d14;d13;s15s20;s16s18;d15;d16;s14s23;s17s19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:-1.4214,-8.9049,0;-1.5276,-7.9105,0;-.5095,-9.3154,0;.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;-.7137,-7.3207,0;.3044,-8.7255,0;.5868,-.8097,0;1.7665,-2.4376,0;.2065,-7.7252,0;;-1.308,.9518,0;2.3533,-3.2473,0;1.7226,-5.5569,0;4.9615,-3.2097,0;1.0162,-7.1384,0;3.342,-4.3833,0;2.5323,-4.9701,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;1.9455,-4.1604,0;1.8259,-6.5516,0;3.348,-3.144,0;.8095,-5.1491,0;-.5007,1.5426,0;4.1518,-3.7965,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;-1.8263,-9.1983,0;-1.9845,-7.7073,0;-.4586,-9.8128,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-.7668,-6.8235,0;.7603,-8.9308,0;5.2549,-3.6145,0;4.6681,-2.8048,0;5.3663,-2.9163,0;.7228,-6.7335,0;1.3096,-7.5432,0;3.0486,-3.9784,0;3.6354,-4.7882,0;2.8257,-5.375,0;1.4482,-4.212,0;2.2824,-6.7555,0;
Duplicates	CHEMBL5192381
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192381.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192381.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192381.sdf