CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192102_p7 (2534469)

Formula C₁₇H₂₄N₅OS

MW 346.47

InChIKey ZTWQHDKZSKDATE-DMXZEOKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.4656

PSA 117.21

MR 101.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.63246

PM7_Total_Energy_ev -3808.15762

PM7_Electronic_Energy_ev -30827.09977

PM7_Dipole_Debye 25.18267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 362.06

PM7_COSMO_Volue_cubic_ang 417.74

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -6.903

PM7_Electronigativity_ev 6.903

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 6.922052440441604

OPENEYE_Name [1-[6-amino-5-(2-methoxyphenyl)sulfanyl-pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1ccc(c(c1)OC)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N

Canonical_SMILES COc1ccccc1Sc1ncc(nc1N)N1CCC(CC1)(C)[NH3+]

InChI 1/C17H23N5OS/c1-17(19)7-9-22(10-8-17)14-11-20-16(15(18)21-14)24-13-6-4-3-5-12(13)23-2/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1/fC17H24N5OS/h19H,18H2/q+1

InChI_3D 1S/C17H23N5OS/c1-17(19)7-9-22(10-8-17)14-11-20-16(15(18)21-14)24-13-6-4-3-5-12(13)23-2/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,21,22,18,19,20,23,24/E:(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s15;;s5d10;s8d9;s8s13s14;s9;s15;s6s17;s7s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s21;s21;s22;s22;s22;/rC:2.611,4.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;0,1.0051,0;3.4741,3.0078,0;2.6052,2.5026,0;;1.7348,0,0;1.7348,1.0051,0;-2.6093,-.5088,0;-1.7397,-2.0101,0;-1.7395,-.005,0;-.8699,-1.5063,0;-2.605,-1.5088,0;-3.2029,-3.1535,0;4.3402,1.5078,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;4.3402,2.5078,0;2.6023,1.5026,0;2.6124,5.013,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;-.4337,1.2538,0;-3.1014,-.5972,0;-2.7814,-.0393,0;-1.4182,-2.393,0;-2.0613,-2.393,0;-2.0621,.377,0;-1.4201,.3797,0;-.3773,-1.4208,0;-.6991,-1.9763,0;-2.7329,-3.3243,0;-3.6728,-2.9827,0;-3.3737,-3.6234,0;3.8402,1.5078,0;4.8402,1.5079,0;4.3403,1.0078,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.2435,-.7164,0;-4.4148,-1.7016,0;-4.8217,-1.1233,0;

Duplicates CHEMBL5192102_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p7.sdf

Formula	C₁₇H₂₄N₅OS
MW	346.47
InChIKey	ZTWQHDKZSKDATE-DMXZEOKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.4656
PSA	117.21
MR	101.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.63246
PM7_Total_Energy_ev	-3808.15762
PM7_Electronic_Energy_ev	-30827.09977
PM7_Dipole_Debye	25.18267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	362.06
PM7_COSMO_Volue_cubic_ang	417.74
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-6.903
PM7_Electronigativity_ev	6.903
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	6.922052440441604
OPENEYE_Name	[1-[6-amino-5-(2-methoxyphenyl)sulfanyl-pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc(c(c1)OC)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N
Canonical_SMILES	COc1ccccc1Sc1ncc(nc1N)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H23N5OS/c1-17(19)7-9-22(10-8-17)14-11-20-16(15(18)21-14)24-13-6-4-3-5-12(13)23-2/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1/fC17H24N5OS/h19H,18H2/q+1
InChI_3D	1S/C17H23N5OS/c1-17(19)7-9-22(10-8-17)14-11-20-16(15(18)21-14)24-13-6-4-3-5-12(13)23-2/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,21,22,18,19,20,23,24/E:(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s15;;s5d10;s8d9;s8s13s14;s9;s15;s6s17;s7s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s21;s21;s22;s22;s22;/rC:2.611,4.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;0,1.0051,0;3.4741,3.0078,0;2.6052,2.5026,0;;1.7348,0,0;1.7348,1.0051,0;-2.6093,-.5088,0;-1.7397,-2.0101,0;-1.7395,-.005,0;-.8699,-1.5063,0;-2.605,-1.5088,0;-3.2029,-3.1535,0;4.3402,1.5078,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;4.3402,2.5078,0;2.6023,1.5026,0;2.6124,5.013,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;-.4337,1.2538,0;-3.1014,-.5972,0;-2.7814,-.0393,0;-1.4182,-2.393,0;-2.0613,-2.393,0;-2.0621,.377,0;-1.4201,.3797,0;-.3773,-1.4208,0;-.6991,-1.9763,0;-2.7329,-3.3243,0;-3.6728,-2.9827,0;-3.3737,-3.6234,0;3.8402,1.5078,0;4.8402,1.5079,0;4.3403,1.0078,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.2435,-.7164,0;-4.4148,-1.7016,0;-4.8217,-1.1233,0;
Duplicates	CHEMBL5192102_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p7.sdf