CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104903_p7 (5094)

Formula C₂₆H₃₅N₆OS

MW 479.66

InChIKey OSETZDSYOJUHLU-XUTNUUJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.7111

PSA 120.03

MR 149.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.79496

PM7_Total_Energy_ev -5248.84127

PM7_Electronic_Energy_ev -54573.76925

PM7_Dipole_Debye 6.83519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.145

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 450.05

PM7_COSMO_Volue_cubic_ang 600.88

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 11.145

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -7.4695

PM7_Electronigativity_ev 7.4695

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 7.5899102503060805

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

SMILES c1cc(ccc1C)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4ccc(cc4)OC)N

Canonical_SMILES COc1ccc(cc1)Cc1c(N)nc(nc1N)SCC[NH+]1CCN(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)/p+1/fC26H35N6OS/h31H,27-28H2/q+1

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)/p+1

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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:6.1724,10.4003,0;7.4961,9.2787,0;5.5225,9.6334,0;6.8462,8.5118,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;7.1558,10.2191,0;-1.7307,-1.0024,0;5.8562,8.6852,0;;-3.4703,-2.01,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.9033,6.219,0;3.5798,7.3405,0;4.2536,5.4521,0;2.93,6.5736,0;7.8023,10.982,0;-4.3343,-3.5112,0;-.8653,-.5012,0;5.2097,7.9223,0;3.2586,3.8757,0;3.2558,2.8757,0;.8674,1.5126,0;1.7348,0,0;4.5632,7.1594,0;3.2637,5.6257,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3357,-2.5112,0;3.2529,1.8757,0;6.0043,10.8712,0;7.9882,9.1902,0;5.0308,9.724,0;7.0164,8.0416,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;5.3371,6.4677,0;5.2232,5.8347,0;3.1482,7.593,0;3.7539,7.8092,0;4.6858,5.2009,0;4.0821,4.9825,0;2.4948,6.3274,0;2.6112,6.9588,0;8.1838,10.6588,0;7.4208,11.3052,0;8.1255,11.3635,0;-3.8343,-3.5105,0;-4.8343,-3.5119,0;-4.3336,-4.0112,0;-1.1159,-.0685,0;-.6147,-.9339,0;5.5912,7.5991,0;4.8282,8.2455,0;2.7586,3.8772,0;3.7586,3.8743,0;3.7558,2.8743,0;2.7558,2.8772,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.7707,5.5422,0;

Duplicates CHEMBL104903_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p7.sdf

Formula	C₂₆H₃₅N₆OS
MW	479.66
InChIKey	OSETZDSYOJUHLU-XUTNUUJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.7111
PSA	120.03
MR	149.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.79496
PM7_Total_Energy_ev	-5248.84127
PM7_Electronic_Energy_ev	-54573.76925
PM7_Dipole_Debye	6.83519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.145
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	450.05
PM7_COSMO_Volue_cubic_ang	600.88
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	11.145
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-7.4695
PM7_Electronigativity_ev	7.4695
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	7.5899102503060805
OPENEYE_Name	5-[(4-methoxyphenyl)methyl]-2-[2-[4-(p-tolylmethyl)piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1C)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4ccc(cc4)OC)N
Canonical_SMILES	COc1ccc(cc1)Cc1c(N)nc(nc1N)SCC[NH+]1CCN(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)/p+1/fC26H35N6OS/h31H,27-28H2/q+1
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)/p+1
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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:6.1724,10.4003,0;7.4961,9.2787,0;5.5225,9.6334,0;6.8462,8.5118,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;7.1558,10.2191,0;-1.7307,-1.0024,0;5.8562,8.6852,0;;-3.4703,-2.01,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.9033,6.219,0;3.5798,7.3405,0;4.2536,5.4521,0;2.93,6.5736,0;7.8023,10.982,0;-4.3343,-3.5112,0;-.8653,-.5012,0;5.2097,7.9223,0;3.2586,3.8757,0;3.2558,2.8757,0;.8674,1.5126,0;1.7348,0,0;4.5632,7.1594,0;3.2637,5.6257,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3357,-2.5112,0;3.2529,1.8757,0;6.0043,10.8712,0;7.9882,9.1902,0;5.0308,9.724,0;7.0164,8.0416,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;5.3371,6.4677,0;5.2232,5.8347,0;3.1482,7.593,0;3.7539,7.8092,0;4.6858,5.2009,0;4.0821,4.9825,0;2.4948,6.3274,0;2.6112,6.9588,0;8.1838,10.6588,0;7.4208,11.3052,0;8.1255,11.3635,0;-3.8343,-3.5105,0;-4.8343,-3.5119,0;-4.3336,-4.0112,0;-1.1159,-.0685,0;-.6147,-.9339,0;5.5912,7.5991,0;4.8282,8.2455,0;2.7586,3.8772,0;3.7586,3.8743,0;3.7558,2.8743,0;2.7558,2.8772,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.7707,5.5422,0;
Duplicates	CHEMBL104903_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104903_p7.sdf