CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101202 (1282)

Formula C₁₈H₁₀F₄N₄O

MW 374.3

InChIKey MEACLAWLBLLLNT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.22718

PSA 70.71

MR 87.4532

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.74383

PM7_Total_Energy_ev -5246.39535

PM7_Electronic_Energy_ev -33300.85377

PM7_Dipole_Debye 7.56007

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 360.94

PM7_COSMO_Volue_cubic_ang 393.16

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 3.7188750321089135

OPENEYE_Name ~{N}-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-fluoro-benzamide

SMILES C(#N)c1cc(nn1c2ccc(cc2)NC(=O)c3ccccc3F)C(F)(F)F

Canonical_SMILES N#Cc1cc(nn1c1ccc(cc1)NC(=O)c1ccccc1F)C(F)(F)F

InChI 1/C18H10F4N4O/c19-15-4-2-1-3-14(15)17(27)24-11-5-7-12(8-6-11)26-13(10-23)9-16(25-26)18(20,21)22/h1-9H,(H,24,27)/f/h24H

InChI_3D 1S/C18H10F4N4O/c19-15-4-2-1-3-14(15)17(27)24-11-5-7-12(8-6-11)26-13(10-23)9-16(25-26)18(20,21)22/h1-9H,(H,24,27)

AuxInfo 1/1/N:2,3,4,9,7,8,5,6,10,1,14,13,11,12,15,16,17,18,24,25,26,27,19,22,20,21,23/E:(5,6)(7,8)(20,21,22)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;;s1d10;d4;s5d6;s7d8;d9s12;s10;s12;s16;t1;d16;s11s13s20;s14s17;d17;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;/rC:1.5883,-.8097,0;7.4489,4.7626,0;8.195,4.0967,0;6.4974,4.4548,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;7.9876,3.1132,0;;1.0015,0,0;6.2899,3.4713,0;2.2648,1.2595,0;4.1777,1.8781,0;7.034,2.7955,0;-.3065,.9518,0;5.3384,3.1636,0;-1.2577,1.2604,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;5.1291,2.1857,0;4.5962,3.8338,0;6.8276,1.817,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;7.5521,5.2518,0;8.6701,4.2527,0;6.1258,4.7894,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;8.3606,2.7803,0;-.2944,-.4041,0;5.5003,1.8506,0;

Duplicates CHEMBL101202

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101202.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101202.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101202.sdf

Formula	C₁₈H₁₀F₄N₄O
MW	374.3
InChIKey	MEACLAWLBLLLNT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.22718
PSA	70.71
MR	87.4532
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.74383
PM7_Total_Energy_ev	-5246.39535
PM7_Electronic_Energy_ev	-33300.85377
PM7_Dipole_Debye	7.56007
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	360.94
PM7_COSMO_Volue_cubic_ang	393.16
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	3.7188750321089135
OPENEYE_Name	~{N}-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-fluoro-benzamide
SMILES	C(#N)c1cc(nn1c2ccc(cc2)NC(=O)c3ccccc3F)C(F)(F)F
Canonical_SMILES	N#Cc1cc(nn1c1ccc(cc1)NC(=O)c1ccccc1F)C(F)(F)F
InChI	1/C18H10F4N4O/c19-15-4-2-1-3-14(15)17(27)24-11-5-7-12(8-6-11)26-13(10-23)9-16(25-26)18(20,21)22/h1-9H,(H,24,27)/f/h24H
InChI_3D	1S/C18H10F4N4O/c19-15-4-2-1-3-14(15)17(27)24-11-5-7-12(8-6-11)26-13(10-23)9-16(25-26)18(20,21)22/h1-9H,(H,24,27)
AuxInfo	1/1/N:2,3,4,9,7,8,5,6,10,1,14,13,11,12,15,16,17,18,24,25,26,27,19,22,20,21,23/E:(5,6)(7,8)(20,21,22)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;;s1d10;d4;s5d6;s7d8;d9s12;s10;s12;s16;t1;d16;s11s13s20;s14s17;d17;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;/rC:1.5883,-.8097,0;7.4489,4.7626,0;8.195,4.0967,0;6.4974,4.4548,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;7.9876,3.1132,0;;1.0015,0,0;6.2899,3.4713,0;2.2648,1.2595,0;4.1777,1.8781,0;7.034,2.7955,0;-.3065,.9518,0;5.3384,3.1636,0;-1.2577,1.2604,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;5.1291,2.1857,0;4.5962,3.8338,0;6.8276,1.817,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;7.5521,5.2518,0;8.6701,4.2527,0;6.1258,4.7894,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;8.3606,2.7803,0;-.2944,-.4041,0;5.5003,1.8506,0;
Duplicates	CHEMBL101202
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101202.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101202.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101202.sdf