CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197179 (2540036)

Formula C₁₄H₁₄Cl₂N₄

MW 309.2

InChIKey AHVONBVYWXOJFA-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.279

PSA 55.04

MR 86.5344

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.73112

PM7_Total_Energy_ev -3186.73801

PM7_Electronic_Energy_ev -22059.72803

PM7_Dipole_Debye 5.41532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 306.27

PM7_COSMO_Volue_cubic_ang 340.6

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.473418686868687

OPENEYE_Name 3-(2,3-dichlorophenyl)-6-pyrrolidin-1-yl-pyrazin-2-amine

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCCC3)N

Canonical_SMILES Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCCC1

InChI 1/C14H14Cl2N4/c15-10-5-3-4-9(12(10)16)13-14(17)19-11(8-18-13)20-6-1-2-7-20/h3-5,8H,1-2,6-7H2,(H2,17,19)/f/h17H2

InChI_3D 1S/C14H14Cl2N4/c15-10-5-3-4-9(12(10)16)13-14(17)19-11(8-18-13)20-6-1-2-7-20/h3-5,8H,1-2,6-7H2,(H2,17,19)

AuxInfo 1/1/N:11,12,1,2,3,13,14,4,5,6,9,7,8,10,19,20,18,15,16,17/E:(1,2)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;s11;s11;s12;s4d8;s9d10;s9s13s14;s10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;/rC:4.3353,-.4984,0;3.4699,.0028,0;4.3397,-1.4984,0;;2.6001,-.5012,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.9546,2.7061,0;-2.4542,1.8381,0;-.9768,2.497,0;-1.7848,1.0931,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;4.7735,-1.7471,0;-.4327,-.2506,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-2.7889,1.4666,0;-2.8589,2.1318,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5197179

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197179.sdf

Formula	C₁₄H₁₄Cl₂N₄
MW	309.2
InChIKey	AHVONBVYWXOJFA-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.279
PSA	55.04
MR	86.5344
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.73112
PM7_Total_Energy_ev	-3186.73801
PM7_Electronic_Energy_ev	-22059.72803
PM7_Dipole_Debye	5.41532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	306.27
PM7_COSMO_Volue_cubic_ang	340.6
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.473418686868687
OPENEYE_Name	3-(2,3-dichlorophenyl)-6-pyrrolidin-1-yl-pyrazin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCCC3)N
Canonical_SMILES	Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCCC1
InChI	1/C14H14Cl2N4/c15-10-5-3-4-9(12(10)16)13-14(17)19-11(8-18-13)20-6-1-2-7-20/h3-5,8H,1-2,6-7H2,(H2,17,19)/f/h17H2
InChI_3D	1S/C14H14Cl2N4/c15-10-5-3-4-9(12(10)16)13-14(17)19-11(8-18-13)20-6-1-2-7-20/h3-5,8H,1-2,6-7H2,(H2,17,19)
AuxInfo	1/1/N:11,12,1,2,3,13,14,4,5,6,9,7,8,10,19,20,18,15,16,17/E:(1,2)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;s11;s11;s12;s4d8;s9d10;s9s13s14;s10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;/rC:4.3353,-.4984,0;3.4699,.0028,0;4.3397,-1.4984,0;;2.6001,-.5012,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.9546,2.7061,0;-2.4542,1.8381,0;-.9768,2.497,0;-1.7848,1.0931,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;4.7735,-1.7471,0;-.4327,-.2506,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-2.7889,1.4666,0;-2.8589,2.1318,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5197179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197179.sdf