CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192322 (2534697)

Formula C₁₉H₁₄FN₅O

MW 347.35

InChIKey CORIHHKUEFAUFT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

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 2.79

logP 3.02138

PSA 83.6

MR 92.2147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.75942

PM7_Total_Energy_ev -4211.26743

PM7_Electronic_Energy_ev -29709.09412

PM7_Dipole_Debye 4.2013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 367.19

PM7_COSMO_Volue_cubic_ang 404.22

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.5242773929070803

OPENEYE_Name 1-(4-cyanophenyl)-~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide

SMILES C(#N)c1ccc(cc1)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F

Canonical_SMILES N#Cc1ccc(cc1)C1(CC1)C(=O)Nc1ccn(n1)c1cncc(c1)F

InChI 1/C19H14FN5O/c20-15-9-16(12-22-11-15)25-8-5-17(24-25)23-18(26)19(6-7-19)14-3-1-13(10-21)2-4-14/h1-5,8-9,11-12H,6-7H2,(H,23,24,26)/f/h23H

InChI_3D 1S/C19H14FN5O/c20-15-9-16(12-22-11-15)25-8-5-17(24-25)23-18(26)19(6-7-19)14-3-1-13(10-21)2-4-14/h1-5,8-9,11-12H,6-7H2,(H,23,24,26)

AuxInfo 1/1/N:2,3,4,5,6,17,18,10,7,1,9,8,11,12,14,13,15,16,19,26,20,21,24,22,23,25/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;d6;s1s2d3;s4d5;d7s8;s7d9;s6;;;s17;s12s16s17s18;t1;d8s9;d15;s10s13s22;s15s16;d16;s14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s24;/rC:-7.9377,-5.4568,0;-6.6941,-4.2532,0;-8.3631,-3.7792,0;-6.4195,-3.2863,0;-8.0885,-2.8123,0;-2.8161,-1.2109,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.8371,-.9999,0;-7.6646,-4.4948,0;-7.1153,-2.5609,0;-.8675,.4975,0;.8675,.4975,0;-3.3162,-.3451,0;-4.8962,-1.0547,0;-7.5385,-.4399,0;-6.7111,.1217,0;-6.6372,-.8775,0;-8.2109,-6.4187,0;0,2.0104,0;-2.6515,.4026,0;-1.7328,-.0038,0;-4.3111,-.2438,0;-4.4865,-1.9669,0;1.7328,-.0038,0;-6.3464,-4.6125,0;-8.8478,-3.9021,0;-5.9343,-3.1655,0;-8.4378,-2.4545,0;-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 CHEMBL5192322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192322.sdf

Formula	C₁₉H₁₄FN₅O
MW	347.35
InChIKey	CORIHHKUEFAUFT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
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	2.79
logP	3.02138
PSA	83.6
MR	92.2147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.75942
PM7_Total_Energy_ev	-4211.26743
PM7_Electronic_Energy_ev	-29709.09412
PM7_Dipole_Debye	4.2013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	367.19
PM7_COSMO_Volue_cubic_ang	404.22
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.5242773929070803
OPENEYE_Name	1-(4-cyanophenyl)-~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide
SMILES	C(#N)c1ccc(cc1)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C1(CC1)C(=O)Nc1ccn(n1)c1cncc(c1)F
InChI	1/C19H14FN5O/c20-15-9-16(12-22-11-15)25-8-5-17(24-25)23-18(26)19(6-7-19)14-3-1-13(10-21)2-4-14/h1-5,8-9,11-12H,6-7H2,(H,23,24,26)/f/h23H
InChI_3D	1S/C19H14FN5O/c20-15-9-16(12-22-11-15)25-8-5-17(24-25)23-18(26)19(6-7-19)14-3-1-13(10-21)2-4-14/h1-5,8-9,11-12H,6-7H2,(H,23,24,26)
AuxInfo	1/1/N:2,3,4,5,6,17,18,10,7,1,9,8,11,12,14,13,15,16,19,26,20,21,24,22,23,25/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;d6;s1s2d3;s4d5;d7s8;s7d9;s6;;;s17;s12s16s17s18;t1;d8s9;d15;s10s13s22;s15s16;d16;s14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s24;/rC:-7.9377,-5.4568,0;-6.6941,-4.2532,0;-8.3631,-3.7792,0;-6.4195,-3.2863,0;-8.0885,-2.8123,0;-2.8161,-1.2109,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.8371,-.9999,0;-7.6646,-4.4948,0;-7.1153,-2.5609,0;-.8675,.4975,0;.8675,.4975,0;-3.3162,-.3451,0;-4.8962,-1.0547,0;-7.5385,-.4399,0;-6.7111,.1217,0;-6.6372,-.8775,0;-8.2109,-6.4187,0;0,2.0104,0;-2.6515,.4026,0;-1.7328,-.0038,0;-4.3111,-.2438,0;-4.4865,-1.9669,0;1.7328,-.0038,0;-6.3464,-4.6125,0;-8.8478,-3.9021,0;-5.9343,-3.1655,0;-8.4378,-2.4545,0;-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	CHEMBL5192322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192322.sdf