CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191319_p0_t0 (2533626)

Formula C₁₇H₁₈Cl₂N₆

MW 377.28

InChIKey AMADCPJVPLUGQO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.4096

PSA 83.72

MR 104.141

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.97076

PM7_Total_Energy_ev -3980.2269

PM7_Electronic_Energy_ev -30877.41793

PM7_Dipole_Debye 6.94925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 363.93

PM7_COSMO_Volue_cubic_ang 419.8

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.1231144535764734

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC(CC4)(C)N)[nH]n2

Canonical_SMILES Clc1cccc(c1Cl)c1n[nH]c2c1ncc(n2)N1CCC(CC1)(C)N

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)/f/h24H

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)

AuxInfo 1/1/N:17,1,2,3,12,13,14,15,4,5,7,11,8,9,6,10,16,24,25,23,18,20,19,21,22/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5s6;s6;d4;;;s12;s13;s12s13;s16;s4d6;d9;d10s11;s10s19;s11s14s15;s16;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s21;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;-3.2028,-4.1594,0;.868,.5079,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-4.3291,-2.2149,0;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;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.3736,-4.6293,0;2.8483,-1.7939,0;-4.5012,-1.7454,0;-4.6496,-2.5986,0;

Duplicates CHEMBL5191319_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t0.sdf

Formula	C₁₇H₁₈Cl₂N₆
MW	377.28
InChIKey	AMADCPJVPLUGQO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.4096
PSA	83.72
MR	104.141
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.97076
PM7_Total_Energy_ev	-3980.2269
PM7_Electronic_Energy_ev	-30877.41793
PM7_Dipole_Debye	6.94925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	363.93
PM7_COSMO_Volue_cubic_ang	419.8
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.1231144535764734
OPENEYE_Name	1-[3-(2,3-dichlorophenyl)-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-piperidin-4-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC(CC4)(C)N)[nH]n2
Canonical_SMILES	Clc1cccc(c1Cl)c1n[nH]c2c1ncc(n2)N1CCC(CC1)(C)N
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)/f/h24H
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)
AuxInfo	1/1/N:17,1,2,3,12,13,14,15,4,5,7,11,8,9,6,10,16,24,25,23,18,20,19,21,22/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5s6;s6;d4;;;s12;s13;s12s13;s16;s4d6;d9;d10s11;s10s19;s11s14s15;s16;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s21;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;-3.2028,-4.1594,0;.868,.5079,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-4.3291,-2.2149,0;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;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.3736,-4.6293,0;2.8483,-1.7939,0;-4.5012,-1.7454,0;-4.6496,-2.5986,0;
Duplicates	CHEMBL5191319_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191319_p0_t0.sdf