CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104403_p0_t1 (4574)

Formula C₁₈H₂₆N₇O₂S

MW 404.51

InChIKey IRLJHYLDVOZYJP-WOXMFEEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

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 1.61

logP 3.6248

PSA 156.62

MR 121.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.79935

PM7_Total_Energy_ev -4623.27159

PM7_Electronic_Energy_ev -39385.57338

PM7_Dipole_Debye 11.38291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.985

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 397.05

PM7_COSMO_Volue_cubic_ang 480.25

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 11.985

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -7.873

PM7_Electronigativity_ev 7.873

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 7.536980666342412

OPENEYE_Name 2-[3-[4-[(4-nitrophenyl)methyl]piperazin-1-ium-1-yl]propylsulfanyl]pyrimidine-4,6-diamine

SMILES c1cc(ccc1CN2CC[NH+](CC2)CCCSc3nc(cc(n3)N)N)N(=O)=O

Canonical_SMILES Nc1cc(N)nc(n1)SCCC[NH+]1CCN(CC1)Cc1ccc(cc1)N(=O)=O

InChI 1/C18H25N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H4,19,20,21,22)/p+1/fC18H26N7O2S/h23H,19-20H2/q+1

InChI_3D 1S/C18H25N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H4,19,20,21,22)/p+1

AuxInfo 1/1/N:16,1,2,3,4,17,13,14,11,12,18,5,15,6,7,8,9,10,22,23,19,20,25,21,24,26,27,28/E:(2,3)(4,5)(7,8)(9,10)(16,17)(19,20)(21,22)(26,27)/F:m/E:m/CRV:25.5/rA:54nCCCCCCCCCCCCCCCCCCNNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;;s11;s12;s6;;s16;s16;s8d10;d9s10;s11s12s15;s8;s9;s7;s13s14s17;d24;d24;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s22;s23;s23;s25;/rC:4.8682,10.2525,0;6.1919,9.1309,0;5.5181,11.0194,0;6.8418,9.8978,0;;5.2085,9.3121,0;6.5081,10.8459,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2556,6.8458,0;2.9321,7.9673,0;3.6059,6.079,0;2.2823,7.2005,0;4.562,8.5492,0;2.608,3.5026,0;2.6109,4.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.9155,7.7862,0;-.8675,1.5026,0;.8674,-1.4976,0;7.1546,11.6089,0;2.616,6.2526,0;6.8171,12.5502,0;8.1386,11.4305,0;2.6023,1.5026,0;4.3761,10.341,0;6.36,8.66,0;5.3479,11.4896,0;7.3335,9.8071,0;-.4327,-.2506,0;4.6894,7.0946,0;4.5755,6.4616,0;2.5005,8.2198,0;3.1062,8.436,0;4.0381,5.8278,0;3.4344,5.6093,0;1.8471,6.9543,0;1.9635,7.5857,0;4.9435,8.2259,0;4.1805,8.8724,0;3.108,3.5011,0;2.108,3.504,0;2.1109,4.504,0;3.1109,4.5011,0;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;2.123,6.1691,0;

Duplicates CHEMBL104403_p0_t1;CHEMBL104403_p7_t0;CHEMBL104403_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t1.sdf

Formula	C₁₈H₂₆N₇O₂S
MW	404.51
InChIKey	IRLJHYLDVOZYJP-WOXMFEEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
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	1.61
logP	3.6248
PSA	156.62
MR	121.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.79935
PM7_Total_Energy_ev	-4623.27159
PM7_Electronic_Energy_ev	-39385.57338
PM7_Dipole_Debye	11.38291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.985
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	397.05
PM7_COSMO_Volue_cubic_ang	480.25
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	11.985
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-7.873
PM7_Electronigativity_ev	7.873
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	7.536980666342412
OPENEYE_Name	2-[3-[4-[(4-nitrophenyl)methyl]piperazin-1-ium-1-yl]propylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1CN2CC[NH+](CC2)CCCSc3nc(cc(n3)N)N)N(=O)=O
Canonical_SMILES	Nc1cc(N)nc(n1)SCCC[NH+]1CCN(CC1)Cc1ccc(cc1)N(=O)=O
InChI	1/C18H25N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H4,19,20,21,22)/p+1/fC18H26N7O2S/h23H,19-20H2/q+1
InChI_3D	1S/C18H25N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H4,19,20,21,22)/p+1
AuxInfo	1/1/N:16,1,2,3,4,17,13,14,11,12,18,5,15,6,7,8,9,10,22,23,19,20,25,21,24,26,27,28/E:(2,3)(4,5)(7,8)(9,10)(16,17)(19,20)(21,22)(26,27)/F:m/E:m/CRV:25.5/rA:54nCCCCCCCCCCCCCCCCCCNNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;;s11;s12;s6;;s16;s16;s8d10;d9s10;s11s12s15;s8;s9;s7;s13s14s17;d24;d24;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s22;s23;s23;s25;/rC:4.8682,10.2525,0;6.1919,9.1309,0;5.5181,11.0194,0;6.8418,9.8978,0;;5.2085,9.3121,0;6.5081,10.8459,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2556,6.8458,0;2.9321,7.9673,0;3.6059,6.079,0;2.2823,7.2005,0;4.562,8.5492,0;2.608,3.5026,0;2.6109,4.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.9155,7.7862,0;-.8675,1.5026,0;.8674,-1.4976,0;7.1546,11.6089,0;2.616,6.2526,0;6.8171,12.5502,0;8.1386,11.4305,0;2.6023,1.5026,0;4.3761,10.341,0;6.36,8.66,0;5.3479,11.4896,0;7.3335,9.8071,0;-.4327,-.2506,0;4.6894,7.0946,0;4.5755,6.4616,0;2.5005,8.2198,0;3.1062,8.436,0;4.0381,5.8278,0;3.4344,5.6093,0;1.8471,6.9543,0;1.9635,7.5857,0;4.9435,8.2259,0;4.1805,8.8724,0;3.108,3.5011,0;2.108,3.504,0;2.1109,4.504,0;3.1109,4.5011,0;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;2.123,6.1691,0;
Duplicates	CHEMBL104403_p0_t1;CHEMBL104403_p7_t0;CHEMBL104403_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t1.sdf