CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185729 (2527527)

Formula C₁₈H₁₃F₃N₄O

MW 358.33

InChIKey NRAPSBFDPCDWGT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

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 3.29

logP 3.4279

PSA 59.81

MR 87.4157

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.94348

PM7_Total_Energy_ev -4820.55497

PM7_Electronic_Energy_ev -32788.94915

PM7_Dipole_Debye 3.28654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 348.77

PM7_COSMO_Volue_cubic_ang 390.34

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.317863895654403

OPENEYE_Name 1-(2,6-difluorophenyl)-~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide

SMILES c1cc(c(c(c1)F)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F)F

Canonical_SMILES Fc1cncc(c1)n1ccc(n1)NC(=O)C1(CC1)c1c(F)cccc1F

InChI 1/C18H13F3N4O/c19-11-8-12(10-22-9-11)25-7-4-15(24-25)23-17(26)18(5-6-18)16-13(20)2-1-3-14(16)21/h1-4,7-10H,5-6H2,(H,23,24,26)/f/h23H

InChI_3D 1S/C18H13F3N4O/c19-11-8-12(10-22-9-11)25-7-4-15(24-25)23-17(26)18(5-6-18)16-13(20)2-1-3-14(16)21/h1-4,7-10H,5-6H2,(H,23,24,26)

AuxInfo 1/1/N:1,2,3,4,16,17,8,5,7,6,13,10,11,12,14,9,15,18,26,24,25,19,22,20,21,23/E:(2,3)(5,6)(13,14)(20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;;d5s6;s2d9;d3s9;s5d7;s4;;;s16;s9s15s16s17;d6s7;d14;s8s10s20;s14s15;d15;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s22;/rC:-7.6717,-4.4873,0;-8.364,-3.7656,0;-6.6963,-4.2445,0;-2.8161,-1.2109,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.8371,-.9999,0;-7.1153,-2.5609,0;-.8675,.4975,0;-8.0908,-2.8037,0;-6.4131,-3.2801,0;.8675,.4975,0;-3.3162,-.3451,0;-4.8962,-1.0547,0;-7.5385,-.4399,0;-6.7111,.1217,0;-6.6372,-.8775,0;0,2.0104,0;-2.6515,.4026,0;-1.7328,-.0038,0;-4.3111,-.2438,0;-4.4865,-1.9669,0;-8.7862,-2.085,0;-5.4427,-3.0386,0;1.7328,-.0038,0;-7.8104,-4.9677,0;-8.8492,-3.8864,0;-6.3502,-4.6054,0;-3.0187,-1.668,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4649,-1.3338,0;-7.8868,-.0811,0;-7.8315,-.845,0;-6.2264,.2444,0;-6.916,.5778,0;-4.516,.2123,0;

Duplicates CHEMBL5185729

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185729.sdf

Formula	C₁₈H₁₃F₃N₄O
MW	358.33
InChIKey	NRAPSBFDPCDWGT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
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	3.29
logP	3.4279
PSA	59.81
MR	87.4157
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.94348
PM7_Total_Energy_ev	-4820.55497
PM7_Electronic_Energy_ev	-32788.94915
PM7_Dipole_Debye	3.28654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	348.77
PM7_COSMO_Volue_cubic_ang	390.34
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.317863895654403
OPENEYE_Name	1-(2,6-difluorophenyl)-~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(c(c(c1)F)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F)F
Canonical_SMILES	Fc1cncc(c1)n1ccc(n1)NC(=O)C1(CC1)c1c(F)cccc1F
InChI	1/C18H13F3N4O/c19-11-8-12(10-22-9-11)25-7-4-15(24-25)23-17(26)18(5-6-18)16-13(20)2-1-3-14(16)21/h1-4,7-10H,5-6H2,(H,23,24,26)/f/h23H
InChI_3D	1S/C18H13F3N4O/c19-11-8-12(10-22-9-11)25-7-4-15(24-25)23-17(26)18(5-6-18)16-13(20)2-1-3-14(16)21/h1-4,7-10H,5-6H2,(H,23,24,26)
AuxInfo	1/1/N:1,2,3,4,16,17,8,5,7,6,13,10,11,12,14,9,15,18,26,24,25,19,22,20,21,23/E:(2,3)(5,6)(13,14)(20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;;d5s6;s2d9;d3s9;s5d7;s4;;;s16;s9s15s16s17;d6s7;d14;s8s10s20;s14s15;d15;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s22;/rC:-7.6717,-4.4873,0;-8.364,-3.7656,0;-6.6963,-4.2445,0;-2.8161,-1.2109,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.8371,-.9999,0;-7.1153,-2.5609,0;-.8675,.4975,0;-8.0908,-2.8037,0;-6.4131,-3.2801,0;.8675,.4975,0;-3.3162,-.3451,0;-4.8962,-1.0547,0;-7.5385,-.4399,0;-6.7111,.1217,0;-6.6372,-.8775,0;0,2.0104,0;-2.6515,.4026,0;-1.7328,-.0038,0;-4.3111,-.2438,0;-4.4865,-1.9669,0;-8.7862,-2.085,0;-5.4427,-3.0386,0;1.7328,-.0038,0;-7.8104,-4.9677,0;-8.8492,-3.8864,0;-6.3502,-4.6054,0;-3.0187,-1.668,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4649,-1.3338,0;-7.8868,-.0811,0;-7.8315,-.845,0;-6.2264,.2444,0;-6.916,.5778,0;-4.516,.2123,0;
Duplicates	CHEMBL5185729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185729.sdf