CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191543_t1 (2533880)

Formula C₁₅H₁₂ClN₃O₂

MW 301.73

InChIKey PUDJRDUDVXBZBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.8896

PSA 59.91

MR 81.1227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.92951

PM7_Total_Energy_ev -3417.78788

PM7_Electronic_Energy_ev -23180.84033

PM7_Dipole_Debye 7.49538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 308.28

PM7_COSMO_Volue_cubic_ang 331.12

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.0223963086388106

OPENEYE_Name 2-(4-chloro-2-pyridyl)-5-(2-methoxyphenyl)-1~{H}-pyrazol-3-one

SMILES c1ccc(c(c1)c2cc(=O)n([nH]2)c3cc(ccn3)Cl)OC

Canonical_SMILES COc1ccccc1c1[nH]n(c(=O)c1)c1nccc(c1)Cl

InChI 1/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-9,18H,1H3

InChI_3D 1S/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-9,18H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,7,6,14,10,8,12,9,11,13,21,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s5d6;s6;s8;;d12s13;;s7d11;s12;s11s13s17;d13;s9s15;s10;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s17;/rC:5.7167,1.2064,0;6.3094,2.0119,0;4.7222,1.3112,0;5.9035,2.9315,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3163,2.2308,0;4.9048,3.0456,0;;.8675,1.5027,0;3.3218,2.3356,0;1.8444,2.9945,0;2.8222,3.2036,0;5.0913,4.7676,0;0,2.0104,0;2.6523,1.5906,0;1.735,2.0001,0;1.1025,3.665,0;4.501,3.9604,0;0,-1,0;5.9186,.749,0;6.8064,1.9573,0;4.4276,.9072,0;6.1998,3.3342,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0257,3.6604,0;4.6878,5.0628,0;5.4949,4.4724,0;5.3865,5.1712,0;2.7563,1.1015,0;

Duplicates CHEMBL5191543_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t1.sdf

Formula	C₁₅H₁₂ClN₃O₂
MW	301.73
InChIKey	PUDJRDUDVXBZBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.8896
PSA	59.91
MR	81.1227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.92951
PM7_Total_Energy_ev	-3417.78788
PM7_Electronic_Energy_ev	-23180.84033
PM7_Dipole_Debye	7.49538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	308.28
PM7_COSMO_Volue_cubic_ang	331.12
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.0223963086388106
OPENEYE_Name	2-(4-chloro-2-pyridyl)-5-(2-methoxyphenyl)-1~{H}-pyrazol-3-one
SMILES	c1ccc(c(c1)c2cc(=O)n([nH]2)c3cc(ccn3)Cl)OC
Canonical_SMILES	COc1ccccc1c1[nH]n(c(=O)c1)c1nccc(c1)Cl
InChI	1/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-9,18H,1H3
InChI_3D	1S/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-9,18H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,7,6,14,10,8,12,9,11,13,21,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s5d6;s6;s8;;d12s13;;s7d11;s12;s11s13s17;d13;s9s15;s10;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s17;/rC:5.7167,1.2064,0;6.3094,2.0119,0;4.7222,1.3112,0;5.9035,2.9315,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3163,2.2308,0;4.9048,3.0456,0;;.8675,1.5027,0;3.3218,2.3356,0;1.8444,2.9945,0;2.8222,3.2036,0;5.0913,4.7676,0;0,2.0104,0;2.6523,1.5906,0;1.735,2.0001,0;1.1025,3.665,0;4.501,3.9604,0;0,-1,0;5.9186,.749,0;6.8064,1.9573,0;4.4276,.9072,0;6.1998,3.3342,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0257,3.6604,0;4.6878,5.0628,0;5.4949,4.4724,0;5.3865,5.1712,0;2.7563,1.1015,0;
Duplicates	CHEMBL5191543_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t1.sdf