CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198635_p7_t0 (2541566)

Formula C₁₈H₂₁Cl₂N₆S

MW 424.37

InChIKey WOINOWNEDMPILQ-QFUCJMAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.2451

PSA 123.77

MR 117.137

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.00594

PM7_Total_Energy_ev -4315.15037

PM7_Electronic_Energy_ev -36462.22191

PM7_Dipole_Debye 34.21018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.047

PM7_LUMO_Energy_ev -3.511

PM7_COSMO_Area_square_ang 388.4

PM7_COSMO_Volue_cubic_ang 471.94

PM7_Electron_Affinity_ev 3.511

PM7_Ionization_Energy_ev 10.047

PM7_Energy_Gap_ev 6.536

PM7_Global_Hardness_ev 3.268

PM7_Global_Softness_ev 0.30599755201958384

PM7_Chemical_Potential_ev -6.779

PM7_Electronigativity_ev 6.779

PM7_Back_Donation_Energy_ev -0.817

PM7_Electrophilicity_ev 7.031034424724602

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

SMILES c1cc(c(c(c1)Cl)Cl)Sc2c3c(c(nc2N)N4CCC(CC4)(C)[NH3+])[nH]cn3

Canonical_SMILES Nc1nc(N2CCC(CC2)(C)[NH3+])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)/p+1/fC18H21Cl2N6S/h22,24H,21H2/q+1

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)/p+1

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:48nCCCCCCCCCCCCCCCCCCNNNNNN+SClClHHHHHHHHHHHHHHHHHHHHH/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;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;;-.0013,-4.7661,0;1.7337,-4.7671,0;-.0008,-3.7609,0;1.7342,-3.7619,0;.8659,-5.2641,0;1.9887,-6.6064,0;2.6938,.311,0;0,-1.0058,0;2.6938,-1.3184,0;.867,-3.2537,0;-.8675,.4975,0;-.2585,-6.6051,0;.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;-.1717,-5.2362,0;-.4938,-4.6795,0;2.2262,-4.681,0;1.9035,-5.2374,0;-.4931,-3.8484,0;-.1734,-3.2916,0;1.9073,-3.2928,0;2.2264,-3.85,0;2.3722,-6.2856,0;1.6052,-6.9272,0;2.3095,-6.9899,0;2.8483,-1.7939,0;-1.2998,.2462,0;-.8689,.9975,0;-.6416,-6.2839,0;.1247,-6.9264,0;-.5797,-6.9883,0;

Duplicates CHEMBL5198635_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p7_t0.sdf

Formula	C₁₈H₂₁Cl₂N₆S
MW	424.37
InChIKey	WOINOWNEDMPILQ-QFUCJMAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.2451
PSA	123.77
MR	117.137
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.00594
PM7_Total_Energy_ev	-4315.15037
PM7_Electronic_Energy_ev	-36462.22191
PM7_Dipole_Debye	34.21018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.047
PM7_LUMO_Energy_ev	-3.511
PM7_COSMO_Area_square_ang	388.4
PM7_COSMO_Volue_cubic_ang	471.94
PM7_Electron_Affinity_ev	3.511
PM7_Ionization_Energy_ev	10.047
PM7_Energy_Gap_ev	6.536
PM7_Global_Hardness_ev	3.268
PM7_Global_Softness_ev	0.30599755201958384
PM7_Chemical_Potential_ev	-6.779
PM7_Electronigativity_ev	6.779
PM7_Back_Donation_Energy_ev	-0.817
PM7_Electrophilicity_ev	7.031034424724602
OPENEYE_Name	[1-[6-amino-7-(2,3-dichlorophenyl)sulfanyl-3~{H}-imidazo[4,5-c]pyridin-4-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)Sc2c3c(c(nc2N)N4CCC(CC4)(C)[NH3+])[nH]cn3
Canonical_SMILES	Nc1nc(N2CCC(CC2)(C)[NH3+])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)/p+1/fC18H21Cl2N6S/h22,24H,21H2/q+1
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)/p+1
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:48nCCCCCCCCCCCCCCCCCCNNNNNN+SClClHHHHHHHHHHHHHHHHHHHHH/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;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;;-.0013,-4.7661,0;1.7337,-4.7671,0;-.0008,-3.7609,0;1.7342,-3.7619,0;.8659,-5.2641,0;1.9887,-6.6064,0;2.6938,.311,0;0,-1.0058,0;2.6938,-1.3184,0;.867,-3.2537,0;-.8675,.4975,0;-.2585,-6.6051,0;.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;-.1717,-5.2362,0;-.4938,-4.6795,0;2.2262,-4.681,0;1.9035,-5.2374,0;-.4931,-3.8484,0;-.1734,-3.2916,0;1.9073,-3.2928,0;2.2264,-3.85,0;2.3722,-6.2856,0;1.6052,-6.9272,0;2.3095,-6.9899,0;2.8483,-1.7939,0;-1.2998,.2462,0;-.8689,.9975,0;-.6416,-6.2839,0;.1247,-6.9264,0;-.5797,-6.9883,0;
Duplicates	CHEMBL5198635_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198635_p7_t0.sdf