CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187351 (2529254)

Formula C₁₇H₁₆ClF₃N₄O₂

MW 400.79

InChIKey IKYMGXGWHFRVCZ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.0407

PSA 78.09

MR 96.6144

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.25901

PM7_Total_Energy_ev -5302.3528

PM7_Electronic_Energy_ev -36709.18649

PM7_Dipole_Debye 7.47391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 375.03

PM7_COSMO_Volue_cubic_ang 426.29

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.128944871463635

OPENEYE_Name 2-[1-(5-chloro-6-oxo-1~{H}-pyridazin-4-yl)azetidin-3-yl]-~{N}-[[2-(trifluoromethyl)phenyl]methyl]acetamide

SMILES c1ccc(c(c1)CNC(=O)CC2CN(C2)c3cn[nH]c(=O)c3Cl)C(F)(F)F

Canonical_SMILES O=C(CC1CN(C1)c1cn[nH]c(=O)c1Cl)NCc1ccccc1C(F)(F)F

InChI 1/C17H16ClF3N4O2/c18-15-13(7-23-24-16(15)27)25-8-10(9-25)5-14(26)22-6-11-3-1-2-4-12(11)17(19,20)21/h1-4,7,10H,5-6,8-9H2,(H,22,26)(H,24,27)/f/h22,24H

InChI_3D 1S/C17H16ClF3N4O2/c18-15-13(7-23-24-16(15)27)25-8-10(9-25)5-14(26)22-6-11-3-1-2-4-12(11)17(19,20)21/h1-4,7,10H,5-6,8-9H2,(H,22,26)(H,24,27)

AuxInfo 1/1/N:1,2,3,4,16,15,7,12,13,14,5,6,8,11,9,10,17,27,24,25,26,21,18,19,20,23,22/E:(8,9)(19,20,21)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;;;;s12s13;s5;s11s14;s6;d7;s10s18;s8s12s13;s11s15;d10;d11;s17;s17;s17;s9;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s15;s15;s16;s16;s19;s21;/rC:-6.5324,-6.4884,0;-6.2792,-7.4559,0;-5.8252,-5.7813,0;-5.309,-7.7189,0;-4.855,-6.0444,0;-4.592,-7.0145,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;-1.9445,-4.3586,0;.707,-1.707,0;-.707,-1.707,0;0,-2.4141,0;-3.6176,-4.8069,0;-1.2374,-3.6515,0;-3.6268,-7.2762,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-2.9105,-4.0998,0;-1.7349,2.0002,0;-1.6857,-5.3246,0;-3.8885,-8.2413,0;-3.3652,-6.311,0;-2.6617,-7.5378,0;-1.7327,-.0036,0;-7.0149,-6.3576,0;-6.6343,-7.8079,0;-5.9539,-5.2982,0;-5.1824,-8.2026,0;1.3001,.247,0;1.0606,-2.0606,0;1.0606,-1.3535,0;-1.0606,-1.3535,0;-1.0606,-2.0606,0;.3536,-2.7676,0;-3.264,-5.1605,0;-3.9711,-4.4534,0;-.8839,-4.0051,0;-1.591,-3.298,0;0,2.5102,0;-3.0399,-3.6169,0;

Duplicates CHEMBL5187351

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187351.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187351.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187351.sdf

Formula	C₁₇H₁₆ClF₃N₄O₂
MW	400.79
InChIKey	IKYMGXGWHFRVCZ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.0407
PSA	78.09
MR	96.6144
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.25901
PM7_Total_Energy_ev	-5302.3528
PM7_Electronic_Energy_ev	-36709.18649
PM7_Dipole_Debye	7.47391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	375.03
PM7_COSMO_Volue_cubic_ang	426.29
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.128944871463635
OPENEYE_Name	2-[1-(5-chloro-6-oxo-1~{H}-pyridazin-4-yl)azetidin-3-yl]-~{N}-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)CC2CN(C2)c3cn[nH]c(=O)c3Cl)C(F)(F)F
Canonical_SMILES	O=C(CC1CN(C1)c1cn[nH]c(=O)c1Cl)NCc1ccccc1C(F)(F)F
InChI	1/C17H16ClF3N4O2/c18-15-13(7-23-24-16(15)27)25-8-10(9-25)5-14(26)22-6-11-3-1-2-4-12(11)17(19,20)21/h1-4,7,10H,5-6,8-9H2,(H,22,26)(H,24,27)/f/h22,24H
InChI_3D	1S/C17H16ClF3N4O2/c18-15-13(7-23-24-16(15)27)25-8-10(9-25)5-14(26)22-6-11-3-1-2-4-12(11)17(19,20)21/h1-4,7,10H,5-6,8-9H2,(H,22,26)(H,24,27)
AuxInfo	1/1/N:1,2,3,4,16,15,7,12,13,14,5,6,8,11,9,10,17,27,24,25,26,21,18,19,20,23,22/E:(8,9)(19,20,21)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;;;;s12s13;s5;s11s14;s6;d7;s10s18;s8s12s13;s11s15;d10;d11;s17;s17;s17;s9;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s15;s15;s16;s16;s19;s21;/rC:-6.5324,-6.4884,0;-6.2792,-7.4559,0;-5.8252,-5.7813,0;-5.309,-7.7189,0;-4.855,-6.0444,0;-4.592,-7.0145,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;-1.9445,-4.3586,0;.707,-1.707,0;-.707,-1.707,0;0,-2.4141,0;-3.6176,-4.8069,0;-1.2374,-3.6515,0;-3.6268,-7.2762,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-2.9105,-4.0998,0;-1.7349,2.0002,0;-1.6857,-5.3246,0;-3.8885,-8.2413,0;-3.3652,-6.311,0;-2.6617,-7.5378,0;-1.7327,-.0036,0;-7.0149,-6.3576,0;-6.6343,-7.8079,0;-5.9539,-5.2982,0;-5.1824,-8.2026,0;1.3001,.247,0;1.0606,-2.0606,0;1.0606,-1.3535,0;-1.0606,-1.3535,0;-1.0606,-2.0606,0;.3536,-2.7676,0;-3.264,-5.1605,0;-3.9711,-4.4534,0;-.8839,-4.0051,0;-1.591,-3.298,0;0,2.5102,0;-3.0399,-3.6169,0;
Duplicates	CHEMBL5187351
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187351.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187351.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187351.sdf