CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191319_p0_t1 (2533627)

Formula C₁₇H₁₉Cl₂N₆

MW 378.28

InChIKey AMADCPJVPLUGQO-UJSRDETPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 2.9925

PSA 85.34

MR 105.399

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.86867

PM7_Total_Energy_ev -3986.92544

PM7_Electronic_Energy_ev -31110.7159

PM7_Dipole_Debye 33.14956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -3.621

PM7_COSMO_Area_square_ang 364.84

PM7_COSMO_Volue_cubic_ang 419.05

PM7_Electron_Affinity_ev 3.621

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -7.4385

PM7_Electronigativity_ev 7.4385

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 7.247057269155206

OPENEYE_Name [1-[3-(2,3-dichlorophenyl)-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC(CC4)(C)[NH3+])n[nH]2

Canonical_SMILES Clc1cccc(c1Cl)c1[nH]nc2c1ncc(n2)N1CCC(CC1)(C)[NH3+]

InChI 1/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)/p+1/fC17H19Cl2N6/h20,23H/q+1

InChI_3D 1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)/p+1

AuxInfo 1/1/N:17,1,2,3,12,13,14,15,4,5,7,11,8,9,6,10,16,24,25,23,18,19,21,20,22/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+ClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5d6;s6;s4;;;s12;s13;s12s13;s16;d4s6;s10d11;d10;s9s20;s11s14s15;s16;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s21;s23;s23;s23;/rC:4.2958,2.4192,0;3.9867,1.4681,0;3.631,3.1663,0;;3.0028,1.262,0;1.736,0,0;2.6472,2.9602,0;2.3281,2.007,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-1.7397,-3.016,0;-2.6093,-1.5146,0;-.8698,-2.5121,0;-1.7395,-1.0108,0;-2.605,-2.5147,0;-4.3291,-2.2149,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.2028,-4.1594,0;1.9825,3.7073,0;1.3493,1.8021,0;4.7852,2.5217,0;4.3207,1.096,0;3.7877,3.6411,0;-.4337,.2487,0;-2.0613,-3.3988,0;-1.4181,-3.3989,0;-2.7814,-1.0452,0;-3.1014,-1.6031,0;-.6991,-2.9821,0;-.3772,-2.4266,0;-1.4201,-.6261,0;-2.0621,-.6289,0;-4.2434,-1.7222,0;-4.4148,-2.7075,0;-4.8217,-2.1292,0;3.7858,-.5036,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.3736,-4.6293,0;

Duplicates CHEMBL5191319_p0_t1;CHEMBL5191319_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t1.sdf

Formula	C₁₇H₁₉Cl₂N₆
MW	378.28
InChIKey	AMADCPJVPLUGQO-UJSRDETPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	2.9925
PSA	85.34
MR	105.399
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.86867
PM7_Total_Energy_ev	-3986.92544
PM7_Electronic_Energy_ev	-31110.7159
PM7_Dipole_Debye	33.14956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-3.621
PM7_COSMO_Area_square_ang	364.84
PM7_COSMO_Volue_cubic_ang	419.05
PM7_Electron_Affinity_ev	3.621
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-7.4385
PM7_Electronigativity_ev	7.4385
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	7.247057269155206
OPENEYE_Name	[1-[3-(2,3-dichlorophenyl)-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC(CC4)(C)[NH3+])n[nH]2
Canonical_SMILES	Clc1cccc(c1Cl)c1[nH]nc2c1ncc(n2)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)/p+1/fC17H19Cl2N6/h20,23H/q+1
InChI_3D	1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)/p+1
AuxInfo	1/1/N:17,1,2,3,12,13,14,15,4,5,7,11,8,9,6,10,16,24,25,23,18,19,21,20,22/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+ClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5d6;s6;s4;;;s12;s13;s12s13;s16;d4s6;s10d11;d10;s9s20;s11s14s15;s16;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s21;s23;s23;s23;/rC:4.2958,2.4192,0;3.9867,1.4681,0;3.631,3.1663,0;;3.0028,1.262,0;1.736,0,0;2.6472,2.9602,0;2.3281,2.007,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-1.7397,-3.016,0;-2.6093,-1.5146,0;-.8698,-2.5121,0;-1.7395,-1.0108,0;-2.605,-2.5147,0;-4.3291,-2.2149,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.2028,-4.1594,0;1.9825,3.7073,0;1.3493,1.8021,0;4.7852,2.5217,0;4.3207,1.096,0;3.7877,3.6411,0;-.4337,.2487,0;-2.0613,-3.3988,0;-1.4181,-3.3989,0;-2.7814,-1.0452,0;-3.1014,-1.6031,0;-.6991,-2.9821,0;-.3772,-2.4266,0;-1.4201,-.6261,0;-2.0621,-.6289,0;-4.2434,-1.7222,0;-4.4148,-2.7075,0;-4.8217,-2.1292,0;3.7858,-.5036,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.3736,-4.6293,0;
Duplicates	CHEMBL5191319_p0_t1;CHEMBL5191319_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t1.sdf