CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104636_p7 (4819)

Formula C₂₄H₃₀ClN₆S

MW 470.05

InChIKey XRDCDINFDKIFJJ-JCPBLLPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

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 3.76

logP 5.0475

PSA 110.8

MR 142.825

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.81429

PM7_Total_Energy_ev -4907.14196

PM7_Electronic_Energy_ev -47245.66691

PM7_Dipole_Debye 10.25251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 442.83

PM7_COSMO_Volue_cubic_ang 579.1

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -7.4925

PM7_Electronigativity_ev 7.4925

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 7.137642244119517

OPENEYE_Name 5-benzyl-2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine

SMILES c1ccc(cc1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccccc4Cl)N

Canonical_SMILES Nc1nc(SCC[NH+]2CCN(CC2)Cc2ccccc2Cl)nc(c1Cc1ccccc1)N

InChI 1/C24H29ClN6S/c25-21-9-5-4-8-19(21)17-31-12-10-30(11-13-31)14-15-32-24-28-22(26)20(23(27)29-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,26,27,28,29)/p+1/fC24H30ClN6S/h30H,26-27H2/q+1

InChI_3D 1S/C24H29ClN6S/c25-21-9-5-4-8-19(21)17-31-12-10-30(11-13-31)14-15-32-24-28-22(26)20(23(27)29-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,26,27,28,29)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,12,13,14,15,16,32,29,30,25,26,28,27,31/E:(2,3)(6,7)(10,11)(12,13)(22,23)(26,27)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;d9s11;d12;s12;;;;s17;s18;s10s12;s11;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s16s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s28;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;5.51,10.0203,0;6.495,9.8477,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;4.8635,9.2573,0;6.837,8.9025,0;-1.7307,-1.0024,0;5.2056,8.3121,0;;6.1941,8.1299,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;6.5343,7.1896,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;5.3399,10.4905,0;6.8166,10.2306,0;-2.607,-.0062,0;-1.3026,-2.2582,0;4.3714,9.3458,0;7.3295,8.8162,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-1.1159,-.0685,0;-.6147,-.9339,0;4.9406,7.2259,0;4.1776,7.8724,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.1201,5.1691,0;

Duplicates CHEMBL104636_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p7.sdf

Formula	C₂₄H₃₀ClN₆S
MW	470.05
InChIKey	XRDCDINFDKIFJJ-JCPBLLPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
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	3.76
logP	5.0475
PSA	110.8
MR	142.825
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.81429
PM7_Total_Energy_ev	-4907.14196
PM7_Electronic_Energy_ev	-47245.66691
PM7_Dipole_Debye	10.25251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	442.83
PM7_COSMO_Volue_cubic_ang	579.1
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-7.4925
PM7_Electronigativity_ev	7.4925
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	7.137642244119517
OPENEYE_Name	5-benzyl-2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccccc4Cl)N
Canonical_SMILES	Nc1nc(SCC[NH+]2CCN(CC2)Cc2ccccc2Cl)nc(c1Cc1ccccc1)N
InChI	1/C24H29ClN6S/c25-21-9-5-4-8-19(21)17-31-12-10-30(11-13-31)14-15-32-24-28-22(26)20(23(27)29-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,26,27,28,29)/p+1/fC24H30ClN6S/h30H,26-27H2/q+1
InChI_3D	1S/C24H29ClN6S/c25-21-9-5-4-8-19(21)17-31-12-10-30(11-13-31)14-15-32-24-28-22(26)20(23(27)29-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,26,27,28,29)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,12,13,14,15,16,32,29,30,25,26,28,27,31/E:(2,3)(6,7)(10,11)(12,13)(22,23)(26,27)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;d9s11;d12;s12;;;;s17;s18;s10s12;s11;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s16s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s28;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;5.51,10.0203,0;6.495,9.8477,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;4.8635,9.2573,0;6.837,8.9025,0;-1.7307,-1.0024,0;5.2056,8.3121,0;;6.1941,8.1299,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;6.5343,7.1896,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;5.3399,10.4905,0;6.8166,10.2306,0;-2.607,-.0062,0;-1.3026,-2.2582,0;4.3714,9.3458,0;7.3295,8.8162,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-1.1159,-.0685,0;-.6147,-.9339,0;4.9406,7.2259,0;4.1776,7.8724,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.1201,5.1691,0;
Duplicates	CHEMBL104636_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p7.sdf