CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188173 (2530126)

Formula C₁₈H₁₃F₃N₄O

MW 358.33

InChIKey OGYKUWFIKQOOPI-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 -32.7284

PM7_Total_Energy_ev -4820.50927

PM7_Electronic_Energy_ev -32618.33944

PM7_Dipole_Debye 2.85857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 352.38

PM7_COSMO_Volue_cubic_ang 392.05

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.3403818106418273

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

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

Canonical_SMILES Fc1cncc(c1)n1ccc(n1)NC(=O)C1(CC1)c1cccc(c1F)F

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

AuxInfo 1/1/N:1,2,3,4,16,17,8,5,7,6,12,10,9,11,14,13,15,18,25,24,26,19,22,20,21,23/E:(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2;d5s6;d3;s5d7;d9s11;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:-6.6862,-4.2421,0;-6.4131,-3.2801,0;-7.6545,-4.4922,0;-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;-8.3567,-3.773,0;.8675,.4975,0;-8.0907,-2.8037,0;-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;-9.325,-4.0231,0;1.7328,-.0038,0;-8.7893,-2.0881,0;-6.337,-4.5999,0;-5.9284,-3.1572,0;-7.789,-4.9738,0;-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 CHEMBL5188173

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188173.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188173.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188173.sdf

Formula	C₁₈H₁₃F₃N₄O
MW	358.33
InChIKey	OGYKUWFIKQOOPI-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	-32.7284
PM7_Total_Energy_ev	-4820.50927
PM7_Electronic_Energy_ev	-32618.33944
PM7_Dipole_Debye	2.85857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	352.38
PM7_COSMO_Volue_cubic_ang	392.05
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.3403818106418273
OPENEYE_Name	1-(2,3-difluorophenyl)-~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(c(c(c1)F)F)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F
Canonical_SMILES	Fc1cncc(c1)n1ccc(n1)NC(=O)C1(CC1)c1cccc(c1F)F
InChI	1/C18H13F3N4O/c19-11-8-12(10-22-9-11)25-7-4-15(24-25)23-17(26)18(5-6-18)13-2-1-3-14(20)16(13)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)13-2-1-3-14(20)16(13)21/h1-4,7-10H,5-6H2,(H,23,24,26)
AuxInfo	1/1/N:1,2,3,4,16,17,8,5,7,6,12,10,9,11,14,13,15,18,25,24,26,19,22,20,21,23/E:(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2;d5s6;d3;s5d7;d9s11;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:-6.6862,-4.2421,0;-6.4131,-3.2801,0;-7.6545,-4.4922,0;-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;-8.3567,-3.773,0;.8675,.4975,0;-8.0907,-2.8037,0;-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;-9.325,-4.0231,0;1.7328,-.0038,0;-8.7893,-2.0881,0;-6.337,-4.5999,0;-5.9284,-3.1572,0;-7.789,-4.9738,0;-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	CHEMBL5188173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188173.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188173.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188173.sdf