CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104709_p0 (4901)

Formula C₂₇H₃₅ClN₆O₃S

MW 559.13

InChIKey WRVCPESNJASCTC-AFXNFOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 4.8591

PSA 137.29

MR 161.338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.93892

PM7_Total_Energy_ev -6233.97396

PM7_Electronic_Energy_ev -64311.07827

PM7_Dipole_Debye 1.04329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 514.75

PM7_COSMO_Volue_cubic_ang 676.99

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.6013402417962004

OPENEYE_Name 2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethylsulfanyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine

SMILES c1ccc(c(c1)CN2CCN(CC2)CCSc3nc(c(c(n3)N)Cc4cc(c(c(c4)OC)OC)OC)N)Cl

Canonical_SMILES COc1cc(Cc2c(N)nc(nc2N)SCCN2CCN(CC2)Cc2ccccc2Cl)cc(c1OC)OC

InChI 1/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)/f/h29-30H2

InChI_3D 1S/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)

AuxInfo 1/1/N:21,22,23,1,2,3,4,19,20,17,18,26,27,24,5,6,25,8,7,9,13,10,11,12,14,15,16,38,32,33,28,29,31,30,34,35,36,37/E:(1,2)(8,9)(10,11)(15,16)(22,23)(25,26)(29,30)(31,32)(35,36)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;s5;d6;d10s11;d4s7;d9;s9;;;;s17;s18;;;;s8s9;s7;;s26;s14d16;d15s16;s17s18s25;s19s20s26;s14;s15;s10s21;s11s22;s12s23;s16s27;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s33;/rC:1.7548,10.0153,0;2.6194,10.5179,0;1.752,9.0153,0;3.4899,10.0154,0;-2.596,-.5011,0;-1.7264,-2.0024,0;2.6225,8.5128,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;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;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.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;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;2.6023,1.5026,0;4.362,8.5103,0;1.3218,10.2653,0;2.6186,11.0179,0;1.3186,8.7659,0;3.9222,10.2667,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;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;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;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 CHEMBL104709_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p0.sdf

Formula	C₂₇H₃₅ClN₆O₃S
MW	559.13
InChIKey	WRVCPESNJASCTC-AFXNFOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	4.8591
PSA	137.29
MR	161.338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.93892
PM7_Total_Energy_ev	-6233.97396
PM7_Electronic_Energy_ev	-64311.07827
PM7_Dipole_Debye	1.04329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	514.75
PM7_COSMO_Volue_cubic_ang	676.99
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.6013402417962004
OPENEYE_Name	2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethylsulfanyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)CN2CCN(CC2)CCSc3nc(c(c(n3)N)Cc4cc(c(c(c4)OC)OC)OC)N)Cl
Canonical_SMILES	COc1cc(Cc2c(N)nc(nc2N)SCCN2CCN(CC2)Cc2ccccc2Cl)cc(c1OC)OC
InChI	1/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)/f/h29-30H2
InChI_3D	1S/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)
AuxInfo	1/1/N:21,22,23,1,2,3,4,19,20,17,18,26,27,24,5,6,25,8,7,9,13,10,11,12,14,15,16,38,32,33,28,29,31,30,34,35,36,37/E:(1,2)(8,9)(10,11)(15,16)(22,23)(25,26)(29,30)(31,32)(35,36)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;s5;d6;d10s11;d4s7;d9;s9;;;;s17;s18;;;;s8s9;s7;;s26;s14d16;d15s16;s17s18s25;s19s20s26;s14;s15;s10s21;s11s22;s12s23;s16s27;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s33;/rC:1.7548,10.0153,0;2.6194,10.5179,0;1.752,9.0153,0;3.4899,10.0154,0;-2.596,-.5011,0;-1.7264,-2.0024,0;2.6225,8.5128,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;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;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.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;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;2.6023,1.5026,0;4.362,8.5103,0;1.3218,10.2653,0;2.6186,11.0179,0;1.3186,8.7659,0;3.9222,10.2667,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;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;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;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	CHEMBL104709_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p0.sdf