CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197914 (2540818)

Formula C₁₉H₁₄Cl₂N₂O₂

MW 373.24

InChIKey HPMUGXIICCTPJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 4.9141

PSA 51.96

MR 99.299

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.30177

PM7_Total_Energy_ev -4018.01475

PM7_Electronic_Energy_ev -30491.7483

PM7_Dipole_Debye 9.7517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 355.18

PM7_COSMO_Volue_cubic_ang 423.49

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 3.459234573829532

OPENEYE_Name 1-(3,4-dimethylphenyl)-5-phenyl-pyrazole-3,4-dicarbonyl chloride

SMILES c1ccc(cc1)c2c(c(nn2c3ccc(c(c3)C)C)C(=O)Cl)C(=O)Cl

Canonical_SMILES ClC(=O)c1nn(c(c1C(=O)Cl)c1ccccc1)c1ccc(c(c1)C)C

InChI 1/C19H14Cl2N2O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3

InChI_3D 1S/C19H14Cl2N2O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,24,25,20,21,22,23/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;3.9712,.8996,0;3.0148,.5903,0;2.4809,2.2411,0;2.0284,-1.417,0;;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;5.1291,2.1857,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-1.466,2.2385,0;-.1833,-1.7223,0;-2.0006,.591,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;4.3428,.565,0;2.9116,.101,0;2.1108,2.5773,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;3.1593,3.6333,0;4.1369,3.4226,0;3.7534,4.0167,0;

Duplicates CHEMBL5197914

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197914.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197914.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197914.sdf

Formula	C₁₉H₁₄Cl₂N₂O₂
MW	373.24
InChIKey	HPMUGXIICCTPJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	4.9141
PSA	51.96
MR	99.299
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.30177
PM7_Total_Energy_ev	-4018.01475
PM7_Electronic_Energy_ev	-30491.7483
PM7_Dipole_Debye	9.7517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	355.18
PM7_COSMO_Volue_cubic_ang	423.49
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	3.459234573829532
OPENEYE_Name	1-(3,4-dimethylphenyl)-5-phenyl-pyrazole-3,4-dicarbonyl chloride
SMILES	c1ccc(cc1)c2c(c(nn2c3ccc(c(c3)C)C)C(=O)Cl)C(=O)Cl
Canonical_SMILES	ClC(=O)c1nn(c(c1C(=O)Cl)c1ccccc1)c1ccc(c(c1)C)C
InChI	1/C19H14Cl2N2O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3
InChI_3D	1S/C19H14Cl2N2O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,24,25,20,21,22,23/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;3.9712,.8996,0;3.0148,.5903,0;2.4809,2.2411,0;2.0284,-1.417,0;;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;5.1291,2.1857,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-1.466,2.2385,0;-.1833,-1.7223,0;-2.0006,.591,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;4.3428,.565,0;2.9116,.101,0;2.1108,2.5773,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;3.1593,3.6333,0;4.1369,3.4226,0;3.7534,4.0167,0;
Duplicates	CHEMBL5197914
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197914.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197914.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197914.sdf