CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104636_p0 (4818)

Formula C₂₄H₂₉ClN₆S

MW 469.05

InChIKey XRDCDINFDKIFJJ-ONCAEJJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.8333

PSA 109.6

MR 141.862

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.73068

PM7_Total_Energy_ev -4899.52218

PM7_Electronic_Energy_ev -46497.80471

PM7_Dipole_Debye 3.31394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 444.66

PM7_COSMO_Volue_cubic_ang 580.29

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.574148769574944

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

SMILES c1ccc(cc1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccccc4Cl)N

Canonical_SMILES Nc1nc(SCCN2CCN(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)/f/h26-27H2

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;1.7548,10.0153,0;2.6194,10.5179,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;1.752,9.0153,0;3.4899,10.0154,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;3.4959,9.0102,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;4.362,8.5103,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;1.3218,10.2653,0;2.6186,11.0179,0;-2.607,-.0062,0;-1.3026,-2.2582,0;1.3186,8.7659,0;3.9222,10.2667,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;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;

Duplicates CHEMBL104636_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p0.sdf

Formula	C₂₄H₂₉ClN₆S
MW	469.05
InChIKey	XRDCDINFDKIFJJ-ONCAEJJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.8333
PSA	109.6
MR	141.862
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.73068
PM7_Total_Energy_ev	-4899.52218
PM7_Electronic_Energy_ev	-46497.80471
PM7_Dipole_Debye	3.31394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	444.66
PM7_COSMO_Volue_cubic_ang	580.29
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.574148769574944
OPENEYE_Name	5-benzyl-2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccccc4Cl)N
Canonical_SMILES	Nc1nc(SCCN2CCN(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)/f/h26-27H2
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;1.7548,10.0153,0;2.6194,10.5179,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;1.752,9.0153,0;3.4899,10.0154,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;3.4959,9.0102,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;4.362,8.5103,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;1.3218,10.2653,0;2.6186,11.0179,0;-2.607,-.0062,0;-1.3026,-2.2582,0;1.3186,8.7659,0;3.9222,10.2667,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;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;
Duplicates	CHEMBL104636_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104636_p0.sdf