CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187188_p0 (2529084)

Formula C₁₄H₁₈N₆S₂

MW 334.46

InChIKey IFNGRPUXOVHJAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.3056

PSA 128.82

MR 93.9394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.32452

PM7_Total_Energy_ev -3431.31071

PM7_Electronic_Energy_ev -26024.18765

PM7_Dipole_Debye 5.92046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 332.95

PM7_COSMO_Volue_cubic_ang 378.43

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.0962337190527447

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

SMILES c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)c4cnc(s4)C

Canonical_SMILES Cc1ncc(s1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N

InChI 1/C14H18N6S2/c1-9-16-8-11(21-9)10-7-17-12-20(10)18-13(22-12)19-5-3-14(2,15)4-6-19/h7-8H,3-6,15H2,1-2H3

InChI_3D 1S/C14H18N6S2/c1-9-16-8-11(21-9)10-7-17-12-20(10)18-13(22-12)19-5-3-14(2,15)4-6-19/h7-8H,3-6,15H2,1-2H3

AuxInfo 1/0/N:13,14,8,9,10,11,1,2,5,3,4,6,7,12,20,15,16,17,19,18,21,22/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;;;;s8;s9;s8s9;s5;s12;s2d5;s1d6;d7;s3s6s17;s7s10s11;s12;s4s5;s6s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s20;s20;/rC:;-.6825,-2.0632,0;.5842,-.8118,0;.2709,-1.7614,0;.2629,-3.381,0;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;.5659,-4.334,0;7.4358,1.087,0;-.6875,-3.0646,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;.8576,-2.5715,0;2.4944,.797,0;-.5,.0023,0;-1.0852,-1.7668,0;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;1.0424,-4.1825,0;.0895,-4.4855,0;.7175,-4.8105,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5187188_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187188_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187188_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187188_p0.sdf

Formula	C₁₄H₁₈N₆S₂
MW	334.46
InChIKey	IFNGRPUXOVHJAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.3056
PSA	128.82
MR	93.9394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.32452
PM7_Total_Energy_ev	-3431.31071
PM7_Electronic_Energy_ev	-26024.18765
PM7_Dipole_Debye	5.92046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	332.95
PM7_COSMO_Volue_cubic_ang	378.43
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.0962337190527447
OPENEYE_Name	4-methyl-1-[5-(2-methylthiazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-amine
SMILES	c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)c4cnc(s4)C
Canonical_SMILES	Cc1ncc(s1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N
InChI	1/C14H18N6S2/c1-9-16-8-11(21-9)10-7-17-12-20(10)18-13(22-12)19-5-3-14(2,15)4-6-19/h7-8H,3-6,15H2,1-2H3
InChI_3D	1S/C14H18N6S2/c1-9-16-8-11(21-9)10-7-17-12-20(10)18-13(22-12)19-5-3-14(2,15)4-6-19/h7-8H,3-6,15H2,1-2H3
AuxInfo	1/0/N:13,14,8,9,10,11,1,2,5,3,4,6,7,12,20,15,16,17,19,18,21,22/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;;;;s8;s9;s8s9;s5;s12;s2d5;s1d6;d7;s3s6s17;s7s10s11;s12;s4s5;s6s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s20;s20;/rC:;-.6825,-2.0632,0;.5842,-.8118,0;.2709,-1.7614,0;.2629,-3.381,0;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;.5659,-4.334,0;7.4358,1.087,0;-.6875,-3.0646,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;.8576,-2.5715,0;2.4944,.797,0;-.5,.0023,0;-1.0852,-1.7668,0;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;1.0424,-4.1825,0;.0895,-4.4855,0;.7175,-4.8105,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5187188_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187188_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187188_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187188_p0.sdf