CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199222_t1 (2542179)

Formula C₁₀H₅Cl₂N₂O₂

MW 256.07

InChIKey MFCQLXUIVVBPNY-SYVFQZFXNA-M

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 3.0817

PSA 65.98

MR 61.003

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.40104

PM7_Total_Energy_ev -2793.81354

PM7_Electronic_Energy_ev -15032.01813

PM7_Dipole_Debye 17.66375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.587

PM7_LUMO_Energy_ev 1.666

PM7_COSMO_Area_square_ang 246.48

PM7_COSMO_Volue_cubic_ang 259.16

PM7_Electron_Affinity_ev -1.666

PM7_Ionization_Energy_ev 5.587

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -1.9605

PM7_Electronigativity_ev 1.9605

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 0.5299269612574107

OPENEYE_Name 3-(2,5-dichlorophenyl)-1~{H}-pyrazole-5-carboxylate

SMILES c1cc(c(cc1Cl)c2cc([nH]n2)C(=O)[O-])Cl

Canonical_SMILES Clc1ccc(c(c1)c1n[nH]c(c1)C(=O)O)Cl

InChI 1/C10H6Cl2N2O2/c11-5-1-2-7(12)6(3-5)8-4-9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)/p-1/fC10H5Cl2N2O2/h14H/q-1

InChI_3D 1S/C10H6Cl2N2O2/c11-5-1-2-7(12)6(3-5)8-4-9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,15,16,12,11,13,14/E:(15,16)/F:m/E:m/rA:21nCCCCCCCCCCNNOO-ClClHHHHH/rB:d1;;;s3;s1d3;s2d5;s4s5;d4;s9;s9;d8s11;d10;s10;s6;s7;s1;s2;s3;s4;s11;/rC:-3.1677,1.8708,0;-2.423,2.5459,0;-2.0024,.5853,0;;-1.2577,1.2604,0;-2.9537,.8939,0;-1.4642,2.2441,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-3.6945,.2223,0;-.7233,2.9158,0;-3.644,2.023,0;-2.53,3.0343,0;-1.8975,.0964,0;-.2944,-.4041,0;1.789,1.1056,0;

Duplicates CHEMBL5199222_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t1.sdf

Formula	C₁₀H₅Cl₂N₂O₂
MW	256.07
InChIKey	MFCQLXUIVVBPNY-SYVFQZFXNA-M
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	3.0817
PSA	65.98
MR	61.003
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.40104
PM7_Total_Energy_ev	-2793.81354
PM7_Electronic_Energy_ev	-15032.01813
PM7_Dipole_Debye	17.66375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.587
PM7_LUMO_Energy_ev	1.666
PM7_COSMO_Area_square_ang	246.48
PM7_COSMO_Volue_cubic_ang	259.16
PM7_Electron_Affinity_ev	-1.666
PM7_Ionization_Energy_ev	5.587
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-1.9605
PM7_Electronigativity_ev	1.9605
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	0.5299269612574107
OPENEYE_Name	3-(2,5-dichlorophenyl)-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(c(cc1Cl)c2cc([nH]n2)C(=O)[O-])Cl
Canonical_SMILES	Clc1ccc(c(c1)c1n[nH]c(c1)C(=O)O)Cl
InChI	1/C10H6Cl2N2O2/c11-5-1-2-7(12)6(3-5)8-4-9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)/p-1/fC10H5Cl2N2O2/h14H/q-1
InChI_3D	1S/C10H6Cl2N2O2/c11-5-1-2-7(12)6(3-5)8-4-9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,15,16,12,11,13,14/E:(15,16)/F:m/E:m/rA:21nCCCCCCCCCCNNOO-ClClHHHHH/rB:d1;;;s3;s1d3;s2d5;s4s5;d4;s9;s9;d8s11;d10;s10;s6;s7;s1;s2;s3;s4;s11;/rC:-3.1677,1.8708,0;-2.423,2.5459,0;-2.0024,.5853,0;;-1.2577,1.2604,0;-2.9537,.8939,0;-1.4642,2.2441,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-3.6945,.2223,0;-.7233,2.9158,0;-3.644,2.023,0;-2.53,3.0343,0;-1.8975,.0964,0;-.2944,-.4041,0;1.789,1.1056,0;
Duplicates	CHEMBL5199222_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t1.sdf