CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190321_t1 (2532524)

Formula C₁₄H₁₀FN₃O

MW 255.25

InChIKey XCLADFRNPPPSSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.3667

PSA 50.68

MR 69.5787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.64014

PM7_Total_Energy_ev -3171.32217

PM7_Electronic_Energy_ev -19531.53022

PM7_Dipole_Debye 6.57749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 266.97

PM7_COSMO_Volue_cubic_ang 283.56

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.247904483947997

OPENEYE_Name 5-(2-fluorophenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one

SMILES c1ccc(c(c1)c2cc(=O)n([nH]2)c3ccccn3)F

Canonical_SMILES Fc1ccccc1c1[nH]n(c(=O)c1)c1ccccn1

InChI 1/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-9,17H

InChI_3D 1S/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-9,17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,9,10,12,11,13,19,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOFHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;d12s13;d8s11;s12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:3.0612,5.8375,0;4.0557,5.9422,0;;-.8675,.4975,0;2.6493,4.9262,0;4.6443,5.1274,0;.8675,.4975,0;-.8675,1.5027,0;3.2379,4.1114,0;4.2384,4.2078,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;4.824,3.3972,0;2.7684,6.2428,0;4.2597,6.3987,0;0,-.5,0;-1.3001,.2469,0;2.1518,4.8761,0;5.1416,5.1797,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;1.4753,3.3355,0;

Duplicates CHEMBL5190321_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t1.sdf

Formula	C₁₄H₁₀FN₃O
MW	255.25
InChIKey	XCLADFRNPPPSSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.3667
PSA	50.68
MR	69.5787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.64014
PM7_Total_Energy_ev	-3171.32217
PM7_Electronic_Energy_ev	-19531.53022
PM7_Dipole_Debye	6.57749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	266.97
PM7_COSMO_Volue_cubic_ang	283.56
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.247904483947997
OPENEYE_Name	5-(2-fluorophenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccc(c(c1)c2cc(=O)n([nH]2)c3ccccn3)F
Canonical_SMILES	Fc1ccccc1c1[nH]n(c(=O)c1)c1ccccn1
InChI	1/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-9,17H
InChI_3D	1S/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-9,17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,9,10,12,11,13,19,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOFHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;d12s13;d8s11;s12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:3.0612,5.8375,0;4.0557,5.9422,0;;-.8675,.4975,0;2.6493,4.9262,0;4.6443,5.1274,0;.8675,.4975,0;-.8675,1.5027,0;3.2379,4.1114,0;4.2384,4.2078,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;4.824,3.3972,0;2.7684,6.2428,0;4.2597,6.3987,0;0,-.5,0;-1.3001,.2469,0;2.1518,4.8761,0;5.1416,5.1797,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;1.4753,3.3355,0;
Duplicates	CHEMBL5190321_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t1.sdf