CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192266_p0 (2534636)

Formula C₁₅H₂₀N₆S₂

MW 348.48

InChIKey GTJPIHKJFAKZEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

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 2.74

logP 3.614

PSA 128.82

MR 98.9054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.81935

PM7_Total_Energy_ev -3581.41962

PM7_Electronic_Energy_ev -28436.23659

PM7_Dipole_Debye 6.9226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 346.55

PM7_COSMO_Volue_cubic_ang 400.56

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 3.0141668902602627

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

SMILES c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)c4c(nc(s4)C)C

Canonical_SMILES Cc1nc(c(s1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N)C

InChI 1/C15H20N6S2/c1-9-12(22-10(2)18-9)11-8-17-13-21(11)19-14(23-13)20-6-4-15(3,16)5-7-20/h8H,4-7,16H2,1-3H3

InChI_3D 1S/C15H20N6S2/c1-9-12(22-10(2)18-9)11-8-17-13-21(11)19-14(23-13)20-6-4-15(3,16)5-7-20/h8H,4-7,16H2,1-3H3

AuxInfo 1/0/N:13,14,15,8,9,10,11,1,4,5,2,3,6,7,12,21,16,17,18,20,19,22,23/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;;;;;s8;s9;s8s9;s4;s5;s12;s1d6;s4d5;d7;s2s6s18;s7s10s11;s12;s3s5;s6s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;s21;/rC:;.5842,-.8118,0;.2709,-1.7614,0;-.6825,-2.0632,0;.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;-1.4879,-1.4704,0;.5659,-4.334,0;7.4358,1.087,0;.5915,.8064,0;-.6875,-3.0646,0;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;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;-1.7843,-1.8731,0;-1.8905,-1.174,0;-1.1914,-1.0677,0;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 CHEMBL5192266_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192266_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192266_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192266_p0.sdf

Formula	C₁₅H₂₀N₆S₂
MW	348.48
InChIKey	GTJPIHKJFAKZEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
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	2.74
logP	3.614
PSA	128.82
MR	98.9054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.81935
PM7_Total_Energy_ev	-3581.41962
PM7_Electronic_Energy_ev	-28436.23659
PM7_Dipole_Debye	6.9226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	346.55
PM7_COSMO_Volue_cubic_ang	400.56
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	3.0141668902602627
OPENEYE_Name	1-[5-(2,4-dimethylthiazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)c4c(nc(s4)C)C
Canonical_SMILES	Cc1nc(c(s1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N)C
InChI	1/C15H20N6S2/c1-9-12(22-10(2)18-9)11-8-17-13-21(11)19-14(23-13)20-6-4-15(3,16)5-7-20/h8H,4-7,16H2,1-3H3
InChI_3D	1S/C15H20N6S2/c1-9-12(22-10(2)18-9)11-8-17-13-21(11)19-14(23-13)20-6-4-15(3,16)5-7-20/h8H,4-7,16H2,1-3H3
AuxInfo	1/0/N:13,14,15,8,9,10,11,1,4,5,2,3,6,7,12,21,16,17,18,20,19,22,23/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;;;;;s8;s9;s8s9;s4;s5;s12;s1d6;s4d5;d7;s2s6s18;s7s10s11;s12;s3s5;s6s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;s21;/rC:;.5842,-.8118,0;.2709,-1.7614,0;-.6825,-2.0632,0;.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;-1.4879,-1.4704,0;.5659,-4.334,0;7.4358,1.087,0;.5915,.8064,0;-.6875,-3.0646,0;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;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;-1.7843,-1.8731,0;-1.8905,-1.174,0;-1.1914,-1.0677,0;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	CHEMBL5192266_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192266_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192266_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192266_p0.sdf