CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186580 (2528435)

Formula C₁₈H₁₁F₄N₅O

MW 389.32

InChIKey SAZZKYGKRMKAHK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.55108

PSA 83.6

MR 89.8337

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.20412

PM7_Total_Energy_ev -5446.74926

PM7_Electronic_Energy_ev -36878.85178

PM7_Dipole_Debye 6.28731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -2.02

PM7_COSMO_Area_square_ang 371.15

PM7_COSMO_Volue_cubic_ang 415.21

PM7_Electron_Affinity_ev 2.02

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -5.756

PM7_Electronigativity_ev 5.756

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 4.4340920770877945

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

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(cn3)F

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CC(=O)Nc1ccc(cn1)F

InChI 1/C18H11F4N5O/c19-12-2-4-16(24-10-12)25-17(28)7-13-5-6-27(26-13)14-3-1-11(9-23)15(8-14)18(20,21)22/h1-6,8,10H,7H2,(H,24,25,28)/f/h25H

InChI_3D 1S/C18H11F4N5O/c19-12-2-4-16(24-10-12)25-17(28)7-13-5-6-27(26-13)14-3-1-11(9-23)15(8-14)18(20,21)22/h1-6,8,10H,7H2,(H,24,25,28)

AuxInfo 1/1/N:2,4,3,5,6,9,17,7,1,8,10,13,14,12,11,15,16,18,25,26,27,28,19,20,23,21,22,24/E:(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;d2;;d4;;;;d6;s1s2;s7d10;s3d7;s4d8;s6;s5;;s14s16;s11;t1;s8d15;d14;s9s12s21;s15s16;d16;s13;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;/rC:-9.9077,2.4015,0;-8.5103,3.4224,0;-7.5107,3.5286,0;;-.8675,.4975,0;-4.439,3.4869,0;-7.3274,1.8033,0;.8675,1.5027,0;-5.4191,3.6927,0;-8.9133,2.5071,0;-8.327,1.6971,0;-6.9142,2.7196,0;.8675,.4975,0;-4.3345,2.4925,0;-.8675,1.5027,0;-2.5995,1.4976,0;-3.467,1.995,0;-8.734,.7837,0;-10.9021,2.2958,0;0,2.0104,0;-5.246,2.0801,0;-5.9198,2.8252,0;-1.735,2.0001,0;-2.5966,.4976,0;1.7328,-.0038,0;-7.8206,.3766,0;-9.6474,1.1907,0;-9.141,-.1298,0;-8.8052,3.8261,0;-7.3092,3.9862,0;0,-.5,0;-1.3001,.2469,0;-4.0678,3.822,0;-7.0342,1.3982,0;1.3012,1.7514,0;-5.6231,4.1492,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-1.7365,2.5001,0;

Duplicates CHEMBL5186580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186580.sdf

Formula	C₁₈H₁₁F₄N₅O
MW	389.32
InChIKey	SAZZKYGKRMKAHK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.55108
PSA	83.6
MR	89.8337
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.20412
PM7_Total_Energy_ev	-5446.74926
PM7_Electronic_Energy_ev	-36878.85178
PM7_Dipole_Debye	6.28731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-2.02
PM7_COSMO_Area_square_ang	371.15
PM7_COSMO_Volue_cubic_ang	415.21
PM7_Electron_Affinity_ev	2.02
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-5.756
PM7_Electronigativity_ev	5.756
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	4.4340920770877945
OPENEYE_Name	2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-~{N}-(5-fluoro-2-pyridyl)acetamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(cn3)F
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CC(=O)Nc1ccc(cn1)F
InChI	1/C18H11F4N5O/c19-12-2-4-16(24-10-12)25-17(28)7-13-5-6-27(26-13)14-3-1-11(9-23)15(8-14)18(20,21)22/h1-6,8,10H,7H2,(H,24,25,28)/f/h25H
InChI_3D	1S/C18H11F4N5O/c19-12-2-4-16(24-10-12)25-17(28)7-13-5-6-27(26-13)14-3-1-11(9-23)15(8-14)18(20,21)22/h1-6,8,10H,7H2,(H,24,25,28)
AuxInfo	1/1/N:2,4,3,5,6,9,17,7,1,8,10,13,14,12,11,15,16,18,25,26,27,28,19,20,23,21,22,24/E:(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;d2;;d4;;;;d6;s1s2;s7d10;s3d7;s4d8;s6;s5;;s14s16;s11;t1;s8d15;d14;s9s12s21;s15s16;d16;s13;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;/rC:-9.9077,2.4015,0;-8.5103,3.4224,0;-7.5107,3.5286,0;;-.8675,.4975,0;-4.439,3.4869,0;-7.3274,1.8033,0;.8675,1.5027,0;-5.4191,3.6927,0;-8.9133,2.5071,0;-8.327,1.6971,0;-6.9142,2.7196,0;.8675,.4975,0;-4.3345,2.4925,0;-.8675,1.5027,0;-2.5995,1.4976,0;-3.467,1.995,0;-8.734,.7837,0;-10.9021,2.2958,0;0,2.0104,0;-5.246,2.0801,0;-5.9198,2.8252,0;-1.735,2.0001,0;-2.5966,.4976,0;1.7328,-.0038,0;-7.8206,.3766,0;-9.6474,1.1907,0;-9.141,-.1298,0;-8.8052,3.8261,0;-7.3092,3.9862,0;0,-.5,0;-1.3001,.2469,0;-4.0678,3.822,0;-7.0342,1.3982,0;1.3012,1.7514,0;-5.6231,4.1492,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5186580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186580.sdf