CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101924 (2072)

Formula C₁₃H₁₀N₄S

MW 254.31

InChIKey MGPBMEUPZDYHAX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.4167

PSA 78.94

MR 72.6837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.87645

PM7_Total_Energy_ev -2651.58712

PM7_Electronic_Energy_ev -16387.08436

PM7_Dipole_Debye 1.39681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 272.69

PM7_COSMO_Volue_cubic_ang 285.9

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.1198237305972114

OPENEYE_Name 5-phenyl-~{N}-pyrimidin-2-yl-thiazol-2-amine

SMILES c1ccc(cc1)c2cnc(s2)Nc3ncccn3

Canonical_SMILES c1ccc(cc1)c1cnc(s1)Nc1ncccn1

InChI 1/C13H10N4S/c1-2-5-10(6-3-1)11-9-16-13(18-11)17-12-14-7-4-8-15-12/h1-9H,(H,14,15,16,17)/f/h17H

InChI_3D 1S/C13H10N4S/c1-2-5-10(6-3-1)11-9-16-13(18-11)17-12-14-7-4-8-15-12/h1-9H,(H,14,15,16,17)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,16,17,18/E:(2,3)(5,6)(7,8)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNNNSHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;;d4s5;d9s10;;;s7d12;d8s12;s9d13;s12s13;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:4.8804,6.4755,0;5.2887,5.5626,0;3.8863,6.5841,0;4.6969,4.7501,0;3.2945,5.7716,0;;0,1.0051,0;.8674,-.4976,0;2.108,4.0464,0;3.6968,4.8505,0;3.108,4.0421,0;1.7348,1.0051,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7971,3.0945,0;2.6023,1.5026,0;3.4189,3.0914,0;5.1747,6.8797,0;5.786,5.5105,0;3.6841,7.0414,0;4.9011,4.2937,0;2.7974,5.8259,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;1.8153,4.4517,0;3.0346,1.2513,0;

Duplicates CHEMBL101924

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101924.sdf

Formula	C₁₃H₁₀N₄S
MW	254.31
InChIKey	MGPBMEUPZDYHAX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.4167
PSA	78.94
MR	72.6837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.87645
PM7_Total_Energy_ev	-2651.58712
PM7_Electronic_Energy_ev	-16387.08436
PM7_Dipole_Debye	1.39681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	272.69
PM7_COSMO_Volue_cubic_ang	285.9
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.1198237305972114
OPENEYE_Name	5-phenyl-~{N}-pyrimidin-2-yl-thiazol-2-amine
SMILES	c1ccc(cc1)c2cnc(s2)Nc3ncccn3
Canonical_SMILES	c1ccc(cc1)c1cnc(s1)Nc1ncccn1
InChI	1/C13H10N4S/c1-2-5-10(6-3-1)11-9-16-13(18-11)17-12-14-7-4-8-15-12/h1-9H,(H,14,15,16,17)/f/h17H
InChI_3D	1S/C13H10N4S/c1-2-5-10(6-3-1)11-9-16-13(18-11)17-12-14-7-4-8-15-12/h1-9H,(H,14,15,16,17)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,16,17,18/E:(2,3)(5,6)(7,8)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNNNSHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;;d4s5;d9s10;;;s7d12;d8s12;s9d13;s12s13;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:4.8804,6.4755,0;5.2887,5.5626,0;3.8863,6.5841,0;4.6969,4.7501,0;3.2945,5.7716,0;;0,1.0051,0;.8674,-.4976,0;2.108,4.0464,0;3.6968,4.8505,0;3.108,4.0421,0;1.7348,1.0051,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7971,3.0945,0;2.6023,1.5026,0;3.4189,3.0914,0;5.1747,6.8797,0;5.786,5.5105,0;3.6841,7.0414,0;4.9011,4.2937,0;2.7974,5.8259,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;1.8153,4.4517,0;3.0346,1.2513,0;
Duplicates	CHEMBL101924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101924.sdf