CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192102_p0 (2534468)

Formula C₁₇H₂₃N₅OS

MW 345.46

InChIKey ZTWQHDKZSKDATE-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.8827

PSA 115.59

MR 100.495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.34037

PM7_Total_Energy_ev -3801.06516

PM7_Electronic_Energy_ev -30346.14064

PM7_Dipole_Debye 4.77913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 361.06

PM7_COSMO_Volue_cubic_ang 416.03

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.304698314889336

OPENEYE_Name 6-(4-amino-4-methyl-1-piperidyl)-3-(2-methoxyphenyl)sulfanyl-pyrazin-2-amine

SMILES c1ccc(c(c1)OC)Sc2c(nc(cn2)N3CCC(CC3)(C)N)N

Canonical_SMILES COc1ccccc1Sc1ncc(nc1N)N1CCC(CC1)(C)N

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)/f/h18H2

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)

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:47nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6496,-1.5927,0;-4.5012,-.7395,0;

Duplicates CHEMBL5192102_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p0.sdf

Formula	C₁₇H₂₃N₅OS
MW	345.46
InChIKey	ZTWQHDKZSKDATE-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.8827
PSA	115.59
MR	100.495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.34037
PM7_Total_Energy_ev	-3801.06516
PM7_Electronic_Energy_ev	-30346.14064
PM7_Dipole_Debye	4.77913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	361.06
PM7_COSMO_Volue_cubic_ang	416.03
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.304698314889336
OPENEYE_Name	6-(4-amino-4-methyl-1-piperidyl)-3-(2-methoxyphenyl)sulfanyl-pyrazin-2-amine
SMILES	c1ccc(c(c1)OC)Sc2c(nc(cn2)N3CCC(CC3)(C)N)N
Canonical_SMILES	COc1ccccc1Sc1ncc(nc1N)N1CCC(CC1)(C)N
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)/f/h18H2
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)
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:47nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6496,-1.5927,0;-4.5012,-.7395,0;
Duplicates	CHEMBL5192102_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192102_p0.sdf