CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199173 (2542124)

Formula C₂₁H₁₉F₃N₄O₃

MW 432.41

InChIKey VXGLTFXWCUCSNQ-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.9248

PSA 88.33

MR 104.543

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.34462

PM7_Total_Energy_ev -5862.01764

PM7_Electronic_Energy_ev -43310.92638

PM7_Dipole_Debye 3.98011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -1.698

PM7_COSMO_Area_square_ang 420.61

PM7_COSMO_Volue_cubic_ang 491.53

PM7_Electron_Affinity_ev 1.698

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.593

PM7_Electronigativity_ev 5.593

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 4.015616046213093

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

SMILES c1ccc(cc1)CN(C(=O)CCNC(=O)c2ccc(cc2)c3nc(on3)C(F)(F)F)C

Canonical_SMILES O=C(N(Cc1ccccc1)C)CCNC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F

InChI 1/C21H19F3N4O3/c1-28(13-14-5-3-2-4-6-14)17(29)11-12-25-19(30)16-9-7-15(8-10-16)18-26-20(31-27-18)21(22,23)24/h2-10H,11-13H2,1H3,(H,25,30)/f/h25H

InChI_3D 1S/C21H19F3N4O3/c1-28(13-14-5-3-2-4-6-14)17(29)11-12-25-19(30)16-9-7-15(8-10-16)18-26-20(31-27-18)21(22,23)24/h2-10H,11-13H2,1H3,(H,25,30)

AuxInfo 1/1/N:17,1,2,3,8,9,4,5,6,7,19,20,18,12,10,11,16,13,15,14,21,29,30,31,24,22,23,25,27,26,28/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;;s12;s16;s19;s14;s13d14;d13;s15s20;s16s17s18;d15;d16;s14s23;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:6.0604,3.4593,0;6.6496,2.6513,0;5.0654,3.3589,0;1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;6.2396,1.7335,0;4.6555,2.4411,0;.5868,-.8097,0;1.7665,-2.4376,0;5.2405,1.6237,0;;-1.308,.9518,0;2.7934,-3.8546,0;5.0116,-1.0121,0;3.4302,-.3057,0;4.8326,.7107,0;4.6038,-1.9252,0;4.1959,-2.8382,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;3.7881,-3.7513,0;4.4248,-.2024,0;2.3856,-4.7677,0;6.0063,-.9088,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;6.2643,3.9158,0;7.1468,2.7037,0;4.7726,3.7642,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;6.5342,1.3295,0;4.158,2.3909,0;3.4818,-.8031,0;3.3785,.1916,0;2.9328,-.3574,0;5.2892,.5067,0;4.3761,.9146,0;5.0603,-2.1291,0;4.1472,-1.7213,0;3.7394,-2.6343,0;4.6525,-3.0422,0;4.0815,-4.1562,0;

Duplicates CHEMBL5199173

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199173.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199173.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199173.sdf

Formula	C₂₁H₁₉F₃N₄O₃
MW	432.41
InChIKey	VXGLTFXWCUCSNQ-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.9248
PSA	88.33
MR	104.543
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.34462
PM7_Total_Energy_ev	-5862.01764
PM7_Electronic_Energy_ev	-43310.92638
PM7_Dipole_Debye	3.98011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-1.698
PM7_COSMO_Area_square_ang	420.61
PM7_COSMO_Volue_cubic_ang	491.53
PM7_Electron_Affinity_ev	1.698
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.593
PM7_Electronigativity_ev	5.593
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	4.015616046213093
OPENEYE_Name	~{N}-[3-[benzyl(methyl)amino]-3-oxo-propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILES	c1ccc(cc1)CN(C(=O)CCNC(=O)c2ccc(cc2)c3nc(on3)C(F)(F)F)C
Canonical_SMILES	O=C(N(Cc1ccccc1)C)CCNC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F
InChI	1/C21H19F3N4O3/c1-28(13-14-5-3-2-4-6-14)17(29)11-12-25-19(30)16-9-7-15(8-10-16)18-26-20(31-27-18)21(22,23)24/h2-10H,11-13H2,1H3,(H,25,30)/f/h25H
InChI_3D	1S/C21H19F3N4O3/c1-28(13-14-5-3-2-4-6-14)17(29)11-12-25-19(30)16-9-7-15(8-10-16)18-26-20(31-27-18)21(22,23)24/h2-10H,11-13H2,1H3,(H,25,30)
AuxInfo	1/1/N:17,1,2,3,8,9,4,5,6,7,19,20,18,12,10,11,16,13,15,14,21,29,30,31,24,22,23,25,27,26,28/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;;s12;s16;s19;s14;s13d14;d13;s15s20;s16s17s18;d15;d16;s14s23;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:6.0604,3.4593,0;6.6496,2.6513,0;5.0654,3.3589,0;1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;6.2396,1.7335,0;4.6555,2.4411,0;.5868,-.8097,0;1.7665,-2.4376,0;5.2405,1.6237,0;;-1.308,.9518,0;2.7934,-3.8546,0;5.0116,-1.0121,0;3.4302,-.3057,0;4.8326,.7107,0;4.6038,-1.9252,0;4.1959,-2.8382,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;3.7881,-3.7513,0;4.4248,-.2024,0;2.3856,-4.7677,0;6.0063,-.9088,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;6.2643,3.9158,0;7.1468,2.7037,0;4.7726,3.7642,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;6.5342,1.3295,0;4.158,2.3909,0;3.4818,-.8031,0;3.3785,.1916,0;2.9328,-.3574,0;5.2892,.5067,0;4.3761,.9146,0;5.0603,-2.1291,0;4.1472,-1.7213,0;3.7394,-2.6343,0;4.6525,-3.0422,0;4.0815,-4.1562,0;
Duplicates	CHEMBL5199173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199173.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199173.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199173.sdf