CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196561 (2539363)

Formula C₁₆H₁₂Cl₂N₄O₃

MW 379.2

InChIKey UPUHOONEQHQBMH-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 4.57

PSA 101.14

MR 93.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.95207

PM7_Total_Energy_ev -4289.7551

PM7_Electronic_Energy_ev -30877.09309

PM7_Dipole_Debye 0.55832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 352.86

PM7_COSMO_Volue_cubic_ang 398.78

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.6861893622582333

OPENEYE_Name 3-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]pyrazine-2-carboxylic acid

SMILES c1c(cc(c(c1Cl)Nc2c(nccn2)C(=O)O)Cl)c3c(noc3C)C

Canonical_SMILES Clc1cc(cc(c1Nc1nccnc1C(=O)O)Cl)c1c(C)noc1C

InChI 1/C16H12Cl2N4O3/c1-7-12(8(2)25-22-7)9-5-10(17)13(11(18)6-9)21-15-14(16(23)24)19-3-4-20-15/h3-6H,1-2H3,(H,20,21)(H,23,24)/f/h21,23H

InChI_3D 1S/C16H12Cl2N4O3/c1-7-12(8(2)25-22-7)9-5-10(17)13(11(18)6-9)21-15-14(16(23)24)19-3-4-20-15/h3-6H,1-2H3,(H,20,21)(H,23,24)

AuxInfo 1/1/N:15,16,3,4,1,2,11,12,5,8,9,6,7,10,13,14,24,25,17,18,20,19,21,23,22/E:(5,6)(10,11)(17,18)(23,24)/F:15,16,3,4,1,2,11,12,5,8,9,6,7,10,13,14,24,25,17,18,20,19,23,21,22/E:(5,6)(10,11)(17,18)/rA:37nCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHH/rB:;;d3;d1s2;s5;;s1d7;d2s7;;s6;d6;s10;s10;s11;s12;s3d10;s4d13;d11;s7s13;d14;s12s19;s14;s8;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s20;s23;/rC:3.4815,4.0001,0;1.7464,4.0102,0;;0,1.0051,0;2.6199,4.5077,0;2.6272,5.5077,0;2.6052,2.5026,0;3.4786,3.0001,0;1.7346,3.0051,0;1.7348,0,0;1.8221,6.1033,0;3.4397,6.0906,0;1.7348,1.0051,0;2.6001,-.5012,0;.8687,5.8013,0;4.3879,5.773,0;.8674,-.4976,0;.8674,1.5126,0;2.1374,7.0539,0;2.6023,1.5026,0;3.4668,-.0024,0;3.142,7.0456,0;2.5987,-1.5012,0;4.3424,2.4963,0;.8657,2.5102,0;3.916,4.2476,0;1.3156,4.264,0;-.4327,-.2506,0;-.4337,1.2538,0;.7178,6.278,0;1.0197,5.3247,0;.3921,5.6503,0;4.2291,5.2989,0;4.5467,6.2471,0;4.862,5.6142,0;3.0346,1.2513,0;3.0314,-1.7518,0;

Duplicates CHEMBL5196561

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196561.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196561.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196561.sdf

Formula	C₁₆H₁₂Cl₂N₄O₃
MW	379.2
InChIKey	UPUHOONEQHQBMH-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	4.57
PSA	101.14
MR	93.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.95207
PM7_Total_Energy_ev	-4289.7551
PM7_Electronic_Energy_ev	-30877.09309
PM7_Dipole_Debye	0.55832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	352.86
PM7_COSMO_Volue_cubic_ang	398.78
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.6861893622582333
OPENEYE_Name	3-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]pyrazine-2-carboxylic acid
SMILES	c1c(cc(c(c1Cl)Nc2c(nccn2)C(=O)O)Cl)c3c(noc3C)C
Canonical_SMILES	Clc1cc(cc(c1Nc1nccnc1C(=O)O)Cl)c1c(C)noc1C
InChI	1/C16H12Cl2N4O3/c1-7-12(8(2)25-22-7)9-5-10(17)13(11(18)6-9)21-15-14(16(23)24)19-3-4-20-15/h3-6H,1-2H3,(H,20,21)(H,23,24)/f/h21,23H
InChI_3D	1S/C16H12Cl2N4O3/c1-7-12(8(2)25-22-7)9-5-10(17)13(11(18)6-9)21-15-14(16(23)24)19-3-4-20-15/h3-6H,1-2H3,(H,20,21)(H,23,24)
AuxInfo	1/1/N:15,16,3,4,1,2,11,12,5,8,9,6,7,10,13,14,24,25,17,18,20,19,21,23,22/E:(5,6)(10,11)(17,18)(23,24)/F:15,16,3,4,1,2,11,12,5,8,9,6,7,10,13,14,24,25,17,18,20,19,23,21,22/E:(5,6)(10,11)(17,18)/rA:37nCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHH/rB:;;d3;d1s2;s5;;s1d7;d2s7;;s6;d6;s10;s10;s11;s12;s3d10;s4d13;d11;s7s13;d14;s12s19;s14;s8;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s20;s23;/rC:3.4815,4.0001,0;1.7464,4.0102,0;;0,1.0051,0;2.6199,4.5077,0;2.6272,5.5077,0;2.6052,2.5026,0;3.4786,3.0001,0;1.7346,3.0051,0;1.7348,0,0;1.8221,6.1033,0;3.4397,6.0906,0;1.7348,1.0051,0;2.6001,-.5012,0;.8687,5.8013,0;4.3879,5.773,0;.8674,-.4976,0;.8674,1.5126,0;2.1374,7.0539,0;2.6023,1.5026,0;3.4668,-.0024,0;3.142,7.0456,0;2.5987,-1.5012,0;4.3424,2.4963,0;.8657,2.5102,0;3.916,4.2476,0;1.3156,4.264,0;-.4327,-.2506,0;-.4337,1.2538,0;.7178,6.278,0;1.0197,5.3247,0;.3921,5.6503,0;4.2291,5.2989,0;4.5467,6.2471,0;4.862,5.6142,0;3.0346,1.2513,0;3.0314,-1.7518,0;
Duplicates	CHEMBL5196561
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196561.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196561.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196561.sdf