CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194707_t0 (2537340)

Formula C₁₄H₉Cl₂N₃O

MW 306.15

InChIKey WNVSAWKECCAIKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 3.03

PSA 45.56

MR 85.79

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.17224

PM7_Total_Energy_ev -3226.98924

PM7_Electronic_Energy_ev -20496.09156

PM7_Dipole_Debye 0.59641

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 298.96

PM7_COSMO_Volue_cubic_ang 321.5

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.7114136245954694

OPENEYE_Name 5-(3,4-dichlorophenyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one

SMILES c1ccnc(c1)N2C(=O)CC(=N2)c3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C1CC(=NN1c1ccccn1)c1ccc(c(c1)Cl)Cl

InChI 1/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-7H,8H2

InChI_3D 1S/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-7H,8H2

AuxInfo 1/0/N:1,2,5,3,4,7,6,14,8,9,10,12,11,13,19,20,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOClClHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;;s12s13;d7s11;d12;s11s13s16;d13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;/rC:;-.8675,.4975,0;4.9042,3.0363,0;5.8991,2.935,0;.8675,.4975,0;4.7235,1.3106,0;-.8675,1.5027,0;4.3143,2.2288,0;6.3082,2.0168,0;5.7225,1.2,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;7.3031,1.9155,0;6.1295,.2866,0;0,-.5,0;-1.3001,.2469,0;4.7007,3.493,0;6.1923,3.34,0;1.3001,.2469,0;4.4285,.9069,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;

Duplicates CHEMBL5194707_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t0.sdf

Formula	C₁₄H₉Cl₂N₃O
MW	306.15
InChIKey	WNVSAWKECCAIKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	3.03
PSA	45.56
MR	85.79
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.17224
PM7_Total_Energy_ev	-3226.98924
PM7_Electronic_Energy_ev	-20496.09156
PM7_Dipole_Debye	0.59641
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	298.96
PM7_COSMO_Volue_cubic_ang	321.5
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.7114136245954694
OPENEYE_Name	5-(3,4-dichlorophenyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)N2C(=O)CC(=N2)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C1CC(=NN1c1ccccn1)c1ccc(c(c1)Cl)Cl
InChI	1/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-7H,8H2
InChI_3D	1S/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-7H,8H2
AuxInfo	1/0/N:1,2,5,3,4,7,6,14,8,9,10,12,11,13,19,20,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOClClHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;;s12s13;d7s11;d12;s11s13s16;d13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;/rC:;-.8675,.4975,0;4.9042,3.0363,0;5.8991,2.935,0;.8675,.4975,0;4.7235,1.3106,0;-.8675,1.5027,0;4.3143,2.2288,0;6.3082,2.0168,0;5.7225,1.2,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;7.3031,1.9155,0;6.1295,.2866,0;0,-.5,0;-1.3001,.2469,0;4.7007,3.493,0;6.1923,3.34,0;1.3001,.2469,0;4.4285,.9069,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;
Duplicates	CHEMBL5194707_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t0.sdf