CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199222_t0 (2542178)

Formula C₁₀H₆Cl₂N₂O₂

MW 257.08

InChIKey MFCQLXUIVVBPNY-YENFCIRVNA-N

Entry_Date 2023-10-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 3.0817

PSA 65.98

MR 61.003

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.54284

PM7_Total_Energy_ev -2805.10197

PM7_Electronic_Energy_ev -15321.76939

PM7_Dipole_Debye 4.73243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 248.85

PM7_COSMO_Volue_cubic_ang 261.1

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -5.697

PM7_Electronigativity_ev 5.697

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 3.6940369906669703

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

SMILES c1cc(c(cc1Cl)c2cc(n[nH]2)C(=O)O)Cl

Canonical_SMILES Clc1ccc(c(c1)c1[nH]nc(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)/f/h13,15H

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:1,2,3,4,6,5,7,8,9,10,15,16,12,11,14,13/rA:22nCCCCCCCCCCNNOOClClHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4s5;s4;s9;d9;s8s11;d10;s10;s6;s7;s1;s2;s3;s4;s12;s14;/rC:2.7722,-2.4281,0;1.7727,-2.5349,0;2.5878,-.7029,0;;1.5883,-.8097,0;3.1747,-1.5126,0;1.1757,-1.7263,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;4.169,-1.4064,0;.1813,-1.8325,0;3.0674,-2.8317,0;1.5715,-2.9926,0;2.7911,-.2461,0;-.2944,-.4041,0;1.789,1.1056,0;-2.4761,.7453,0;

Duplicates CHEMBL5199222_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t0.sdf

Formula	C₁₀H₆Cl₂N₂O₂
MW	257.08
InChIKey	MFCQLXUIVVBPNY-YENFCIRVNA-N
Entry_Date	2023-10-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	3.0817
PSA	65.98
MR	61.003
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.54284
PM7_Total_Energy_ev	-2805.10197
PM7_Electronic_Energy_ev	-15321.76939
PM7_Dipole_Debye	4.73243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	248.85
PM7_COSMO_Volue_cubic_ang	261.1
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-5.697
PM7_Electronigativity_ev	5.697
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	3.6940369906669703
OPENEYE_Name	5-(2,5-dichlorophenyl)-1~{H}-pyrazole-3-carboxylic acid
SMILES	c1cc(c(cc1Cl)c2cc(n[nH]2)C(=O)O)Cl
Canonical_SMILES	Clc1ccc(c(c1)c1[nH]nc(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)/f/h13,15H
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:1,2,3,4,6,5,7,8,9,10,15,16,12,11,14,13/rA:22nCCCCCCCCCCNNOOClClHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4s5;s4;s9;d9;s8s11;d10;s10;s6;s7;s1;s2;s3;s4;s12;s14;/rC:2.7722,-2.4281,0;1.7727,-2.5349,0;2.5878,-.7029,0;;1.5883,-.8097,0;3.1747,-1.5126,0;1.1757,-1.7263,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;4.169,-1.4064,0;.1813,-1.8325,0;3.0674,-2.8317,0;1.5715,-2.9926,0;2.7911,-.2461,0;-.2944,-.4041,0;1.789,1.1056,0;-2.4761,.7453,0;
Duplicates	CHEMBL5199222_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199222_t0.sdf