CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198635_p0_t0 (2541564)

Formula C₁₈H₂₀Cl₂N₆S

MW 423.36

InChIKey WOINOWNEDMPILQ-RAXGKZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.6622

PSA 122.15

MR 115.879

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.76303

PM7_Total_Energy_ev -4308.14611

PM7_Electronic_Energy_ev -35972.43347

PM7_Dipole_Debye 10.28017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.927

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 390.25

PM7_COSMO_Volue_cubic_ang 469.72

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 7.927

PM7_Energy_Gap_ev 7.243

PM7_Global_Hardness_ev 3.6215

PM7_Global_Softness_ev 0.2761286759629988

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -0.905375

PM7_Electrophilicity_ev 2.5593442289106725

OPENEYE_Name 4-(4-amino-4-methyl-1-piperidyl)-7-(2,3-dichlorophenyl)sulfanyl-3~{H}-imidazo[4,5-c]pyridin-6-amine

SMILES c1cc(c(c(c1)Cl)Cl)Sc2c3c(c(nc2N)N4CCC(CC4)(C)N)[nH]cn3

Canonical_SMILES Nc1nc(N2CCC(CC2)(C)N)c2c(c1Sc1cccc(c1Cl)Cl)nc[nH]2

InChI 1/C18H20Cl2N6S/c1-18(22)5-7-26(8-6-18)17-14-13(23-9-24-14)15(16(21)25-17)27-11-4-2-3-10(19)12(11)20/h2-4,9H,5-8,22H2,1H3,(H2,21,25)(H,23,24)/f/h24H,21H2

InChI_3D 1S/C18H20Cl2N6S/c1-18(22)5-7-26(8-6-18)17-14-13(23-9-24-14)15(16(21)25-17)27-11-4-2-3-10(19)12(11)20/h2-4,9H,5-8,22H2,1H3,(H2,21,25)(H,23,24)

AuxInfo 1/1/N:18,1,3,2,13,14,15,16,4,9,7,10,5,6,8,12,11,17,26,27,23,24,19,21,20,22,25/E:(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNNSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;s5;d3;d7s9;s6;d8;;;s13;s14;s13s14;s17;d4s5;d11s12;s4s6;s11s15s16;s12;s17;s7s8;s9;s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s21;s23;s23;s24;s24;/rC:4.1187,2.3777,0;3.2526,1.8777,0;4.1245,3.3777,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.3835,2.3829,0;.868,.5079,0;3.2555,3.8829,0;2.3806,3.388,0;.868,-1.5037,0;;-.0009,-4.0161,0;1.7341,-4.0171,0;-.0003,-3.0109,0;1.7346,-3.0119,0;.8663,-4.5141,0;1.9891,-5.8564,0;2.6938,.311,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.8675,.4975,0;-.258,-5.8551,0;.868,1.5079,0;3.2614,4.8829,0;1.516,3.8906,0;4.5509,2.1264,0;3.2518,1.3777,0;4.5586,3.6258,0;3.7858,-.5036,0;-.1713,-4.4862,0;-.4934,-3.9295,0;2.2266,-3.931,0;1.9039,-4.4874,0;-.4926,-3.0984,0;-.1729,-2.5416,0;1.9078,-2.5428,0;2.2268,-3.1,0;2.3726,-5.5356,0;1.6056,-6.1772,0;2.3099,-6.2399,0;2.8483,-1.7939,0;-1.2998,.2462,0;-.8689,.9975,0;-.0868,-6.3249,0;-.7505,-5.7685,0;

Duplicates CHEMBL5198635_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p0_t0.sdf

Formula	C₁₈H₂₀Cl₂N₆S
MW	423.36
InChIKey	WOINOWNEDMPILQ-RAXGKZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.6622
PSA	122.15
MR	115.879
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.76303
PM7_Total_Energy_ev	-4308.14611
PM7_Electronic_Energy_ev	-35972.43347
PM7_Dipole_Debye	10.28017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.927
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	390.25
PM7_COSMO_Volue_cubic_ang	469.72
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	7.927
PM7_Energy_Gap_ev	7.243
PM7_Global_Hardness_ev	3.6215
PM7_Global_Softness_ev	0.2761286759629988
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-0.905375
PM7_Electrophilicity_ev	2.5593442289106725
OPENEYE_Name	4-(4-amino-4-methyl-1-piperidyl)-7-(2,3-dichlorophenyl)sulfanyl-3~{H}-imidazo[4,5-c]pyridin-6-amine
SMILES	c1cc(c(c(c1)Cl)Cl)Sc2c3c(c(nc2N)N4CCC(CC4)(C)N)[nH]cn3
Canonical_SMILES	Nc1nc(N2CCC(CC2)(C)N)c2c(c1Sc1cccc(c1Cl)Cl)nc[nH]2
InChI	1/C18H20Cl2N6S/c1-18(22)5-7-26(8-6-18)17-14-13(23-9-24-14)15(16(21)25-17)27-11-4-2-3-10(19)12(11)20/h2-4,9H,5-8,22H2,1H3,(H2,21,25)(H,23,24)/f/h24H,21H2
InChI_3D	1S/C18H20Cl2N6S/c1-18(22)5-7-26(8-6-18)17-14-13(23-9-24-14)15(16(21)25-17)27-11-4-2-3-10(19)12(11)20/h2-4,9H,5-8,22H2,1H3,(H2,21,25)(H,23,24)
AuxInfo	1/1/N:18,1,3,2,13,14,15,16,4,9,7,10,5,6,8,12,11,17,26,27,23,24,19,21,20,22,25/E:(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNNSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;s5;d3;d7s9;s6;d8;;;s13;s14;s13s14;s17;d4s5;d11s12;s4s6;s11s15s16;s12;s17;s7s8;s9;s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s21;s23;s23;s24;s24;/rC:4.1187,2.3777,0;3.2526,1.8777,0;4.1245,3.3777,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.3835,2.3829,0;.868,.5079,0;3.2555,3.8829,0;2.3806,3.388,0;.868,-1.5037,0;;-.0009,-4.0161,0;1.7341,-4.0171,0;-.0003,-3.0109,0;1.7346,-3.0119,0;.8663,-4.5141,0;1.9891,-5.8564,0;2.6938,.311,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.8675,.4975,0;-.258,-5.8551,0;.868,1.5079,0;3.2614,4.8829,0;1.516,3.8906,0;4.5509,2.1264,0;3.2518,1.3777,0;4.5586,3.6258,0;3.7858,-.5036,0;-.1713,-4.4862,0;-.4934,-3.9295,0;2.2266,-3.931,0;1.9039,-4.4874,0;-.4926,-3.0984,0;-.1729,-2.5416,0;1.9078,-2.5428,0;2.2268,-3.1,0;2.3726,-5.5356,0;1.6056,-6.1772,0;2.3099,-6.2399,0;2.8483,-1.7939,0;-1.2998,.2462,0;-.8689,.9975,0;-.0868,-6.3249,0;-.7505,-5.7685,0;
Duplicates	CHEMBL5198635_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p0_t0.sdf