CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34599 (11101)

Formula C₁₄H₉Cl₂N₃S

MW 322.21

InChIKey BEPGKLOHQTXUHX-HVXXBKQBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.3423

PSA 80.04

MR 85.2054

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.27187

PM7_Total_Energy_ev -3109.3386

PM7_Electronic_Energy_ev -20704.24169

PM7_Dipole_Debye 7.00745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 298.56

PM7_COSMO_Volue_cubic_ang 342.73

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 3.302301523007129

OPENEYE_Name 4-(3,4-dichlorophenyl)-5-(4-pyridyl)thiazol-2-amine

SMILES c1cc(c(cc1c2c(sc(n2)N)c3ccncc3)Cl)Cl

Canonical_SMILES Nc1nc(c(s1)c1ccncc1)c1ccc(c(c1)Cl)Cl

InChI 1/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)/f/h17H2

InChI_3D 1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)

AuxInfo 1/1/N:1,2,3,4,6,7,5,9,8,10,11,12,13,14,19,20,17,15,16,18/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNSClClHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;s9d12;;s6d7;s12d14;s14;s13s14;s10;s11;s1;s2;s3;s4;s5;s6;s7;s17;s17;/rC:-3.2195,-1.7085,0;-4.1714,-1.402,0;-.8675,.4975,0;.8675,.4975,0;-2.683,-.0584,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0417,0;;-4.3802,-.4187,0;-3.637,.2581,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;0,2.0104,0;-.5017,-2.5378,0;1.0863,-3.3505,0;.811,-1.5855,0;-5.332,-.1122,0;-3.8447,1.2363,0;-3.1157,-2.1976,0;-4.5426,-1.737,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3103,.2749,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5836,-3.2991,0;.8821,-3.807,0;

Duplicates ChEBI34599

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34599.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34599.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34599.sdf

Formula	C₁₄H₉Cl₂N₃S
MW	322.21
InChIKey	BEPGKLOHQTXUHX-HVXXBKQBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.3423
PSA	80.04
MR	85.2054
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.27187
PM7_Total_Energy_ev	-3109.3386
PM7_Electronic_Energy_ev	-20704.24169
PM7_Dipole_Debye	7.00745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	298.56
PM7_COSMO_Volue_cubic_ang	342.73
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	3.302301523007129
OPENEYE_Name	4-(3,4-dichlorophenyl)-5-(4-pyridyl)thiazol-2-amine
SMILES	c1cc(c(cc1c2c(sc(n2)N)c3ccncc3)Cl)Cl
Canonical_SMILES	Nc1nc(c(s1)c1ccncc1)c1ccc(c(c1)Cl)Cl
InChI	1/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)/f/h17H2
InChI_3D	1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)
AuxInfo	1/1/N:1,2,3,4,6,7,5,9,8,10,11,12,13,14,19,20,17,15,16,18/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNSClClHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;s9d12;;s6d7;s12d14;s14;s13s14;s10;s11;s1;s2;s3;s4;s5;s6;s7;s17;s17;/rC:-3.2195,-1.7085,0;-4.1714,-1.402,0;-.8675,.4975,0;.8675,.4975,0;-2.683,-.0584,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0417,0;;-4.3802,-.4187,0;-3.637,.2581,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;0,2.0104,0;-.5017,-2.5378,0;1.0863,-3.3505,0;.811,-1.5855,0;-5.332,-.1122,0;-3.8447,1.2363,0;-3.1157,-2.1976,0;-4.5426,-1.737,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3103,.2749,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5836,-3.2991,0;.8821,-3.807,0;
Duplicates	ChEBI34599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34599.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34599.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34599.sdf