CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199682 (2542671)

Formula C₂₁H₂₀FN₅O

MW 377.42

InChIKey NCSDOVSZADRVDU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.1054

PSA 57.76

MR 104.393

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.81205

PM7_Total_Energy_ev -4538.52175

PM7_Electronic_Energy_ev -35206.4307

PM7_Dipole_Debye 4.67515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 398.58

PM7_COSMO_Volue_cubic_ang 453.28

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 3.062634706028281

OPENEYE_Name 1-[[1-(4-fluorophenyl)-3-(4-isopropoxyphenyl)pyrazol-4-yl]methyl]-1,2,4-triazole

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)F)Cn4cncn4)OC(C)C

Canonical_SMILES CC(Oc1ccc(cc1)c1nn(cc1Cn1cncn1)c1ccc(cc1)F)C

InChI 1/C21H20FN5O/c1-15(2)28-20-9-3-16(4-10-20)21-17(11-26-14-23-13-24-26)12-27(25-21)19-7-5-18(22)6-8-19/h3-10,12-15H,11H2,1-2H3

InChI_3D 1S/C21H20FN5O/c1-15(2)28-20-9-3-16(4-10-20)21-17(11-26-14-23-13-24-26)12-27(25-21)19-7-5-18(22)6-8-19/h3-10,12-15H,11H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,7,8,3,4,5,6,20,9,10,11,21,12,13,16,14,15,17,28,22,23,24,26,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9;s3d4;s5d6;s7d8;s12s13;;;s13;s18s19;s10d11;d10;d17;s9s14s24;s11s20s23;s15s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-1.6837,-3.1574,0;-2.1781,-1.6171,0;-1.2577,1.2604,0;;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;-5.6069,.8506,0;-5.5334,2.2629,0;-.5888,-.8082,0;-4.864,1.5201,0;-2.4923,-2.5664,0;-.8703,-2.5729,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.1211,2.1895,0;5.1291,2.1857,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-1.6857,-3.6573,0;-2.471,-1.2119,0;-5.2721,.4792,0;-5.9416,1.2221,0;-5.9783,.5159,0;-5.9049,1.9282,0;-5.162,2.5977,0;-5.8682,2.6344,0;-.1847,-1.1027,0;-.993,-.5138,0;-4.5293,1.1486,0;

Duplicates CHEMBL5199682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199682.sdf

Formula	C₂₁H₂₀FN₅O
MW	377.42
InChIKey	NCSDOVSZADRVDU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.1054
PSA	57.76
MR	104.393
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.81205
PM7_Total_Energy_ev	-4538.52175
PM7_Electronic_Energy_ev	-35206.4307
PM7_Dipole_Debye	4.67515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	398.58
PM7_COSMO_Volue_cubic_ang	453.28
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	3.062634706028281
OPENEYE_Name	1-[[1-(4-fluorophenyl)-3-(4-isopropoxyphenyl)pyrazol-4-yl]methyl]-1,2,4-triazole
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)F)Cn4cncn4)OC(C)C
Canonical_SMILES	CC(Oc1ccc(cc1)c1nn(cc1Cn1cncn1)c1ccc(cc1)F)C
InChI	1/C21H20FN5O/c1-15(2)28-20-9-3-16(4-10-20)21-17(11-26-14-23-13-24-26)12-27(25-21)19-7-5-18(22)6-8-19/h3-10,12-15H,11H2,1-2H3
InChI_3D	1S/C21H20FN5O/c1-15(2)28-20-9-3-16(4-10-20)21-17(11-26-14-23-13-24-26)12-27(25-21)19-7-5-18(22)6-8-19/h3-10,12-15H,11H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,7,8,3,4,5,6,20,9,10,11,21,12,13,16,14,15,17,28,22,23,24,26,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9;s3d4;s5d6;s7d8;s12s13;;;s13;s18s19;s10d11;d10;d17;s9s14s24;s11s20s23;s15s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-1.6837,-3.1574,0;-2.1781,-1.6171,0;-1.2577,1.2604,0;;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;-5.6069,.8506,0;-5.5334,2.2629,0;-.5888,-.8082,0;-4.864,1.5201,0;-2.4923,-2.5664,0;-.8703,-2.5729,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.1211,2.1895,0;5.1291,2.1857,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-1.6857,-3.6573,0;-2.471,-1.2119,0;-5.2721,.4792,0;-5.9416,1.2221,0;-5.9783,.5159,0;-5.9049,1.9282,0;-5.162,2.5977,0;-5.8682,2.6344,0;-.1847,-1.1027,0;-.993,-.5138,0;-4.5293,1.1486,0;
Duplicates	CHEMBL5199682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199682.sdf