CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104308_p7 (4461)

Formula C₂₄H₃₀ClN₆OS

MW 486.05

InChIKey PDQOUGMAZKQJHN-CHRRHEPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.7531

PSA 131.03

MR 144.848

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.57666

PM7_Total_Energy_ev -5202.81

PM7_Electronic_Energy_ev -52840.90824

PM7_Dipole_Debye 4.38348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.747

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 415.61

PM7_COSMO_Volue_cubic_ang 574.56

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 11.747

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -7.7325

PM7_Electronigativity_ev 7.7325

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 7.446949339892888

OPENEYE_Name 2-[[4,6-diamino-2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidin-5-yl]methyl]phenol

SMILES c1ccc(c(c1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccccc4Cl)N)O

Canonical_SMILES Nc1nc(SCC[NH+]2CCN(CC2)Cc2ccccc2Cl)nc(c1Cc1ccccc1O)N

InChI 1/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)/p+1/fC24H30ClN6OS/h30H,26-27H2/q+1

InChI_3D 1S/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)/p+1

AuxInfo 1/1/N:2,1,4,3,5,6,8,7,19,20,17,18,23,24,21,22,9,10,11,13,12,14,15,16,33,29,30,25,26,28,27,31,32/E:(9,10)(11,12)(22,23)(26,27)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;;d7s9;d8s10;d11;s11;;;;s17;s18;s9s11;s10;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s12;s16s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s31;s28;/rC:-2.5916,-2.5088,0;5.51,10.0203,0;-3.4613,-2.0151,0;6.495,9.8477,0;-1.7263,-2.0076,0;4.8635,9.2573,0;-3.4657,-1.0099,0;6.837,8.9025,0;-1.7307,-1.0024,0;5.2056,8.3121,0;;-2.6004,-.4985,0;6.1941,8.1299,0;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;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;2.6023,1.5026,0;6.5343,7.1896,0;-2.5895,-3.0088,0;5.3399,10.4905,0;-3.8929,-2.2676,0;6.8166,10.2306,0;-1.2926,-2.2563,0;4.3714,9.3458,0;-3.9005,-.7631,0;7.3295,8.8162,0;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;-3.0388,.7497,0;2.1201,5.1691,0;

Duplicates CHEMBL104308_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p7.sdf

Formula	C₂₄H₃₀ClN₆OS
MW	486.05
InChIKey	PDQOUGMAZKQJHN-CHRRHEPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.7531
PSA	131.03
MR	144.848
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.57666
PM7_Total_Energy_ev	-5202.81
PM7_Electronic_Energy_ev	-52840.90824
PM7_Dipole_Debye	4.38348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.747
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	415.61
PM7_COSMO_Volue_cubic_ang	574.56
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	11.747
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-7.7325
PM7_Electronigativity_ev	7.7325
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	7.446949339892888
OPENEYE_Name	2-[[4,6-diamino-2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidin-5-yl]methyl]phenol
SMILES	c1ccc(c(c1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccccc4Cl)N)O
Canonical_SMILES	Nc1nc(SCC[NH+]2CCN(CC2)Cc2ccccc2Cl)nc(c1Cc1ccccc1O)N
InChI	1/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)/p+1/fC24H30ClN6OS/h30H,26-27H2/q+1
InChI_3D	1S/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)/p+1
AuxInfo	1/1/N:2,1,4,3,5,6,8,7,19,20,17,18,23,24,21,22,9,10,11,13,12,14,15,16,33,29,30,25,26,28,27,31,32/E:(9,10)(11,12)(22,23)(26,27)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;;d7s9;d8s10;d11;s11;;;;s17;s18;s9s11;s10;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s12;s16s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s31;s28;/rC:-2.5916,-2.5088,0;5.51,10.0203,0;-3.4613,-2.0151,0;6.495,9.8477,0;-1.7263,-2.0076,0;4.8635,9.2573,0;-3.4657,-1.0099,0;6.837,8.9025,0;-1.7307,-1.0024,0;5.2056,8.3121,0;;-2.6004,-.4985,0;6.1941,8.1299,0;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;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;2.6023,1.5026,0;6.5343,7.1896,0;-2.5895,-3.0088,0;5.3399,10.4905,0;-3.8929,-2.2676,0;6.8166,10.2306,0;-1.2926,-2.2563,0;4.3714,9.3458,0;-3.9005,-.7631,0;7.3295,8.8162,0;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;-3.0388,.7497,0;2.1201,5.1691,0;
Duplicates	CHEMBL104308_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p7.sdf