CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105343_p0_t1 (5539)

Formula C₂₄H₃₀N₇O₂S

MW 480.61

InChIKey UUHNNKPDCBKMAR-BEKHZZCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.8255

PSA 156.62

MR 146.637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.21869

PM7_Total_Energy_ev -5413.77714

PM7_Electronic_Energy_ev -46955.38242

PM7_Dipole_Debye 4.32126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.285

PM7_LUMO_Energy_ev -3.848

PM7_COSMO_Area_square_ang 496.63

PM7_COSMO_Volue_cubic_ang 575.11

PM7_Electron_Affinity_ev 3.848

PM7_Ionization_Energy_ev 11.285

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -7.5665

PM7_Electronigativity_ev 7.5665

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 7.698254975124378

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

SMILES c1ccc(cc1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccc(cc4)N(=O)=O)N

Canonical_SMILES Nc1nc(SCC[NH+]2CCN(CC2)Cc2ccc(cc2)N(=O)=O)nc(c1Cc1ccccc1)N

InChI 1/C24H29N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H4,25,26,27,28)/p+1/fC24H30N7O2S/h29H,25-26H2/q+1

InChI_3D 1S/C24H29N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H4,25,26,27,28)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,13,12,14,15,16,28,29,25,26,31,27,30,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(25,26)(27,28)(32,33)/F:m/E:m/CRV:31.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;s8d9;d12;s12;;;;s17;s18;s10s12;s11;;s23;s14d16;d15s16;s17s18s22;s14;s15;s13;s19s20s23;d30;d30;s16s24;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;s28;s28;s29;s29;s31;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;4.8653,9.2525,0;6.189,8.1309,0;5.5152,10.0194,0;6.8389,8.8978,0;-1.7307,-1.0024,0;5.2056,8.3121,0;;6.5052,9.8459,0;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;-.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;-.8675,1.5026,0;.8674,-1.4976,0;7.1517,10.6089,0;2.6131,5.2526,0;6.8142,11.5502,0;8.1357,10.4305,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;-2.607,-.0062,0;-1.3026,-2.2582,0;4.3732,9.341,0;6.3571,7.66,0;5.345,10.4896,0;7.3306,8.8071,0;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;-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 CHEMBL105343_p0_t1;CHEMBL105343_p7_t0;CHEMBL105343_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t1.sdf

Formula	C₂₄H₃₀N₇O₂S
MW	480.61
InChIKey	UUHNNKPDCBKMAR-BEKHZZCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.8255
PSA	156.62
MR	146.637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.21869
PM7_Total_Energy_ev	-5413.77714
PM7_Electronic_Energy_ev	-46955.38242
PM7_Dipole_Debye	4.32126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.285
PM7_LUMO_Energy_ev	-3.848
PM7_COSMO_Area_square_ang	496.63
PM7_COSMO_Volue_cubic_ang	575.11
PM7_Electron_Affinity_ev	3.848
PM7_Ionization_Energy_ev	11.285
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-7.5665
PM7_Electronigativity_ev	7.5665
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	7.698254975124378
OPENEYE_Name	5-benzyl-2-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccc(cc4)N(=O)=O)N
Canonical_SMILES	Nc1nc(SCC[NH+]2CCN(CC2)Cc2ccc(cc2)N(=O)=O)nc(c1Cc1ccccc1)N
InChI	1/C24H29N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H4,25,26,27,28)/p+1/fC24H30N7O2S/h29H,25-26H2/q+1
InChI_3D	1S/C24H29N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H4,25,26,27,28)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,13,12,14,15,16,28,29,25,26,31,27,30,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(25,26)(27,28)(32,33)/F:m/E:m/CRV:31.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;s8d9;d12;s12;;;;s17;s18;s10s12;s11;;s23;s14d16;d15s16;s17s18s22;s14;s15;s13;s19s20s23;d30;d30;s16s24;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;s28;s28;s29;s29;s31;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;4.8653,9.2525,0;6.189,8.1309,0;5.5152,10.0194,0;6.8389,8.8978,0;-1.7307,-1.0024,0;5.2056,8.3121,0;;6.5052,9.8459,0;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;-.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;-.8675,1.5026,0;.8674,-1.4976,0;7.1517,10.6089,0;2.6131,5.2526,0;6.8142,11.5502,0;8.1357,10.4305,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;-2.607,-.0062,0;-1.3026,-2.2582,0;4.3732,9.341,0;6.3571,7.66,0;5.345,10.4896,0;7.3306,8.8071,0;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;-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	CHEMBL105343_p0_t1;CHEMBL105343_p7_t0;CHEMBL105343_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t1.sdf