CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104903_p0 (5093)

Formula C₂₆H₃₄N₆OS

MW 478.65

InChIKey OSETZDSYOJUHLU-NIIIQCNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.4969

PSA 118.83

MR 148.31

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.05415

PM7_Total_Energy_ev -5241.02503

PM7_Electronic_Energy_ev -54126.07791

PM7_Dipole_Debye 3.60793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 444.97

PM7_COSMO_Volue_cubic_ang 609.32

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.281756512031754

OPENEYE_Name 5-[(4-methoxyphenyl)methyl]-2-[2-[4-(p-tolylmethyl)piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine

SMILES c1cc(ccc1C)CN2CCN(CC2)CCSc3nc(c(c(n3)N)Cc4ccc(cc4)OC)N

Canonical_SMILES COc1ccc(cc1)Cc1c(N)nc(nc1N)SCCN1CCN(CC1)Cc1ccc(cc1)C

InChI 1/C26H34N6OS/c1-19-3-5-21(6-4-19)18-32-13-11-31(12-14-32)15-16-34-26-29-24(27)23(25(28)30-26)17-20-7-9-22(33-2)10-8-20/h3-10H,11-18H2,1-2H3,(H4,27,28,29,30)/f/h27-28H2

InChI_3D 1S/C26H34N6OS/c1-19-3-5-21(6-4-19)18-32-13-11-31(12-14-32)15-16-34-26-29-24(27)23(25(28)30-26)17-20-7-9-22(33-2)10-8-20/h3-10H,11-18H2,1-2H3,(H4,27,28,29,30)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,25,26,23,24,9,10,11,13,12,14,15,16,31,32,27,28,30,29,33,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)(27,28)(29,30)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s7d8;d12;s12;;;;s17;s18;s9;;s10s12;s11;;s25;s14d16;d15s16;s17s18s24;s19s20s25;s14;s15;s13s22;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;/rC:3.4944,10.0232,0;1.7594,10.0282,0;3.4915,9.018,0;1.7565,9.023,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;2.6283,10.5232,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;-3.4703,-2.01,0;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;2.6312,11.5232,0;-4.3343,-3.5112,0;-.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;-4.3357,-2.5112,0;2.6023,1.5026,0;3.9278,10.2725,0;1.3275,10.28,0;3.9245,8.768,0;1.322,8.7755,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;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;2.1312,11.5246,0;3.1312,11.5217,0;2.6327,12.0232,0;-3.8343,-3.5105,0;-4.8343,-3.5119,0;-4.3336,-4.0112,0;-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 CHEMBL104903_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p0.sdf

Formula	C₂₆H₃₄N₆OS
MW	478.65
InChIKey	OSETZDSYOJUHLU-NIIIQCNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.4969
PSA	118.83
MR	148.31
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.05415
PM7_Total_Energy_ev	-5241.02503
PM7_Electronic_Energy_ev	-54126.07791
PM7_Dipole_Debye	3.60793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	444.97
PM7_COSMO_Volue_cubic_ang	609.32
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.281756512031754
OPENEYE_Name	5-[(4-methoxyphenyl)methyl]-2-[2-[4-(p-tolylmethyl)piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1C)CN2CCN(CC2)CCSc3nc(c(c(n3)N)Cc4ccc(cc4)OC)N
Canonical_SMILES	COc1ccc(cc1)Cc1c(N)nc(nc1N)SCCN1CCN(CC1)Cc1ccc(cc1)C
InChI	1/C26H34N6OS/c1-19-3-5-21(6-4-19)18-32-13-11-31(12-14-32)15-16-34-26-29-24(27)23(25(28)30-26)17-20-7-9-22(33-2)10-8-20/h3-10H,11-18H2,1-2H3,(H4,27,28,29,30)/f/h27-28H2
InChI_3D	1S/C26H34N6OS/c1-19-3-5-21(6-4-19)18-32-13-11-31(12-14-32)15-16-34-26-29-24(27)23(25(28)30-26)17-20-7-9-22(33-2)10-8-20/h3-10H,11-18H2,1-2H3,(H4,27,28,29,30)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,25,26,23,24,9,10,11,13,12,14,15,16,31,32,27,28,30,29,33,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)(27,28)(29,30)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s7d8;d12;s12;;;;s17;s18;s9;;s10s12;s11;;s25;s14d16;d15s16;s17s18s24;s19s20s25;s14;s15;s13s22;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;/rC:3.4944,10.0232,0;1.7594,10.0282,0;3.4915,9.018,0;1.7565,9.023,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;2.6283,10.5232,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;-3.4703,-2.01,0;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;2.6312,11.5232,0;-4.3343,-3.5112,0;-.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;-4.3357,-2.5112,0;2.6023,1.5026,0;3.9278,10.2725,0;1.3275,10.28,0;3.9245,8.768,0;1.322,8.7755,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;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;2.1312,11.5246,0;3.1312,11.5217,0;2.6327,12.0232,0;-3.8343,-3.5105,0;-4.8343,-3.5119,0;-4.3336,-4.0112,0;-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	CHEMBL104903_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p0.sdf