CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105372_p7 (5574)

Formula C₂₆H₃₅N₆OS

MW 479.66

InChIKey ZBRYDRLYJAJUSP-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 166.80539

PM7_Total_Energy_ev -5248.75915

PM7_Electronic_Energy_ev -55276.35942

PM7_Dipole_Debye 7.02476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.169

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 435.42

PM7_COSMO_Volue_cubic_ang 603.43

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 11.169

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -7.4885

PM7_Electronigativity_ev 7.4885

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 7.618208429561201

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

SMILES c1ccc(c(c1)C)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4ccc(cc4)OC)N

Canonical_SMILES COc1ccc(cc1)Cc1c(N)nc(nc1N)SCC[NH+]1CCN(CC1)Cc1ccccc1C

InChI 1/C26H34N6OS/c1-19-5-3-4-6-21(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/c1-19-5-3-4-6-21(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:21,22,1,2,3,4,5,6,7,8,19,20,17,18,25,26,23,24,10,9,11,13,12,14,15,16,31,32,27,28,30,29,33,34/E:(7,8)(9,10)(11,12)(13,14)(24,25)(27,28)(29,30)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;;s7d8;d12;s12;;;;s17;s18;s10;;s9s12;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:6.5052,9.8459,0;6.8455,8.9056,0;5.5218,10.0272,0;6.1956,8.1387,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-1.7307,-1.0024,0;4.8719,9.2603,0;5.2056,8.3121,0;;-3.4703,-2.01,0;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;3.8885,9.4416,0;-4.3343,-3.5112,0;-.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;-4.3357,-2.5112,0;2.6023,1.5026,0;6.8285,10.2274,0;7.3376,8.8171,0;5.3537,10.4981,0;6.3658,7.6685,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;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;3.7979,8.9499,0;3.9792,9.9333,0;3.3968,9.5322,0;-3.8343,-3.5105,0;-4.8343,-3.5119,0;-4.3336,-4.0112,0;-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 CHEMBL105372_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105372_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105372_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105372_p7.sdf

Formula	C₂₆H₃₅N₆OS
MW	479.66
InChIKey	ZBRYDRLYJAJUSP-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	166.80539
PM7_Total_Energy_ev	-5248.75915
PM7_Electronic_Energy_ev	-55276.35942
PM7_Dipole_Debye	7.02476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.169
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	435.42
PM7_COSMO_Volue_cubic_ang	603.43
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	11.169
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-7.4885
PM7_Electronigativity_ev	7.4885
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	7.618208429561201
OPENEYE_Name	5-[(4-methoxyphenyl)methyl]-2-[2-[4-(o-tolylmethyl)piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)C)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4ccc(cc4)OC)N
Canonical_SMILES	COc1ccc(cc1)Cc1c(N)nc(nc1N)SCC[NH+]1CCN(CC1)Cc1ccccc1C
InChI	1/C26H34N6OS/c1-19-5-3-4-6-21(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/c1-19-5-3-4-6-21(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:21,22,1,2,3,4,5,6,7,8,19,20,17,18,25,26,23,24,10,9,11,13,12,14,15,16,31,32,27,28,30,29,33,34/E:(7,8)(9,10)(11,12)(13,14)(24,25)(27,28)(29,30)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;;s7d8;d12;s12;;;;s17;s18;s10;;s9s12;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:6.5052,9.8459,0;6.8455,8.9056,0;5.5218,10.0272,0;6.1956,8.1387,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-1.7307,-1.0024,0;4.8719,9.2603,0;5.2056,8.3121,0;;-3.4703,-2.01,0;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;3.8885,9.4416,0;-4.3343,-3.5112,0;-.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;-4.3357,-2.5112,0;2.6023,1.5026,0;6.8285,10.2274,0;7.3376,8.8171,0;5.3537,10.4981,0;6.3658,7.6685,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-2.594,-3.0062,0;-3.8984,-.7542,0;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;3.7979,8.9499,0;3.9792,9.9333,0;3.3968,9.5322,0;-3.8343,-3.5105,0;-4.8343,-3.5119,0;-4.3336,-4.0112,0;-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	CHEMBL105372_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105372_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105372_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105372_p7.sdf