CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187610_p0 (2529532)

Formula C₁₆H₂₀N₆OS

MW 344.43

InChIKey JIEJSMXIRVTGCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.9443

PSA 109.81

MR 97.5884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.02514

PM7_Total_Energy_ev -3821.99138

PM7_Electronic_Energy_ev -30612.28093

PM7_Dipole_Debye 6.434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 341.58

PM7_COSMO_Volue_cubic_ang 405.47

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 3.1104664080116726

OPENEYE_Name 1-[5-(6-methoxy-2-pyridyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine

SMILES c1cc(nc(c1)OC)c2cnc3n2nc(s3)N4CCC(CC4)(C)N

Canonical_SMILES COc1cccc(n1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N

InChI 1/C16H20N6OS/c1-16(17)6-8-21(9-7-16)15-20-22-12(10-18-14(22)24-15)11-4-3-5-13(19-11)23-2/h3-5,10H,6-9,17H2,1-2H3

InChI_3D 1S/C16H20N6OS/c1-16(17)6-8-21(9-7-16)15-20-22-12(10-18-14(22)24-15)11-4-3-5-13(19-11)23-2/h3-5,10H,6-9,17H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,10,11,12,13,4,5,6,7,8,9,14,22,17,18,19,21,20,23,24/E:(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d3;;;;;s10;s11;s10s11;s14;;s4d8;d5s7;d9;s6s8s19;s9s12s13;s14;s7s16;s8s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s22;s22;/rC:-1.0273,-2.9127,0;-.7139,-1.9631,0;-.3659,-3.6628,0;;.2709,-1.7614,0;.5842,-.8118,0;.6189,-3.4612,0;1.5413,.493,0;3.0782,-.0149,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;7.4358,1.087,0;2.2605,-4.0136,0;.5915,.8064,0;.9422,-2.5095,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;1.2802,-4.2113,0;2.4944,.797,0;-1.5171,-3.013,0;-1.0462,-1.5895,0;-.5247,-4.1369,0;-.5,.0023,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;2.1616,-3.5235,0;2.3593,-4.5037,0;2.7506,-3.9148,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5187610_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187610_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187610_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187610_p0.sdf

Formula	C₁₆H₂₀N₆OS
MW	344.43
InChIKey	JIEJSMXIRVTGCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.9443
PSA	109.81
MR	97.5884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.02514
PM7_Total_Energy_ev	-3821.99138
PM7_Electronic_Energy_ev	-30612.28093
PM7_Dipole_Debye	6.434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	341.58
PM7_COSMO_Volue_cubic_ang	405.47
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	3.1104664080116726
OPENEYE_Name	1-[5-(6-methoxy-2-pyridyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1cc(nc(c1)OC)c2cnc3n2nc(s3)N4CCC(CC4)(C)N
Canonical_SMILES	COc1cccc(n1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N
InChI	1/C16H20N6OS/c1-16(17)6-8-21(9-7-16)15-20-22-12(10-18-14(22)24-15)11-4-3-5-13(19-11)23-2/h3-5,10H,6-9,17H2,1-2H3
InChI_3D	1S/C16H20N6OS/c1-16(17)6-8-21(9-7-16)15-20-22-12(10-18-14(22)24-15)11-4-3-5-13(19-11)23-2/h3-5,10H,6-9,17H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,10,11,12,13,4,5,6,7,8,9,14,22,17,18,19,21,20,23,24/E:(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d3;;;;;s10;s11;s10s11;s14;;s4d8;d5s7;d9;s6s8s19;s9s12s13;s14;s7s16;s8s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s22;s22;/rC:-1.0273,-2.9127,0;-.7139,-1.9631,0;-.3659,-3.6628,0;;.2709,-1.7614,0;.5842,-.8118,0;.6189,-3.4612,0;1.5413,.493,0;3.0782,-.0149,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;7.4358,1.087,0;2.2605,-4.0136,0;.5915,.8064,0;.9422,-2.5095,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;1.2802,-4.2113,0;2.4944,.797,0;-1.5171,-3.013,0;-1.0462,-1.5895,0;-.5247,-4.1369,0;-.5,.0023,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;2.1616,-3.5235,0;2.3593,-4.5037,0;2.7506,-3.9148,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5187610_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187610_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187610_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187610_p0.sdf