CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07614_t1 (7090)

Formula C₁₂H₉N₃S

MW 227.28

InChIKey NRAHRUHGPGBWSI-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.2002

PSA 69.81

MR 65.1317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.21545

PM7_Total_Energy_ev -2328.89998

PM7_Electronic_Energy_ev -13701.33882

PM7_Dipole_Debye 2.89337

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 245.32

PM7_COSMO_Volue_cubic_ang 259.78

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.3455

PM7_Electronigativity_ev 5.3455

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.7484415912370457

OPENEYE_Name 2-phenyl-5-(1~{H}-pyrazol-5-yl)thiazole

SMILES c1ccc(cc1)c2ncc(s2)c3ccn[nH]3

Canonical_SMILES c1ccc(cc1)c1ncc(s1)c1ccn[nH]1

InChI 1/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)/f/h15H

InChI_3D 1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,15,14,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d4s5;d6;d7s10;s9;s7d12;s10;d8s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:5.7574,-2.7024,0;5.0142,-3.3715,0;5.5552,-1.723,0;4.0591,-3.0581,0;4.6001,-1.4096,0;;1.2752,-1.7595,0;-.3065,.9518,0;3.8472,-2.0756,0;1.0015,0,0;1.5883,-.8097,0;2.8971,-1.7638,0;2.0845,-2.3494,0;1.3133,.9518,0;.5008,1.5426,0;2.5886,-.8079,0;6.2325,-2.8583,0;5.1175,-3.8608,0;5.9282,-1.3901,0;3.6876,-3.3927,0;4.499,-.9199,0;-.2944,-.4041,0;.7993,-1.9126,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates DB07614_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t1.sdf

Formula	C₁₂H₉N₃S
MW	227.28
InChIKey	NRAHRUHGPGBWSI-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.2002
PSA	69.81
MR	65.1317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.21545
PM7_Total_Energy_ev	-2328.89998
PM7_Electronic_Energy_ev	-13701.33882
PM7_Dipole_Debye	2.89337
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	245.32
PM7_COSMO_Volue_cubic_ang	259.78
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.3455
PM7_Electronigativity_ev	5.3455
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.7484415912370457
OPENEYE_Name	2-phenyl-5-(1~{H}-pyrazol-5-yl)thiazole
SMILES	c1ccc(cc1)c2ncc(s2)c3ccn[nH]3
Canonical_SMILES	c1ccc(cc1)c1ncc(s1)c1ccn[nH]1
InChI	1/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)/f/h15H
InChI_3D	1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,15,14,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d4s5;d6;d7s10;s9;s7d12;s10;d8s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:5.7574,-2.7024,0;5.0142,-3.3715,0;5.5552,-1.723,0;4.0591,-3.0581,0;4.6001,-1.4096,0;;1.2752,-1.7595,0;-.3065,.9518,0;3.8472,-2.0756,0;1.0015,0,0;1.5883,-.8097,0;2.8971,-1.7638,0;2.0845,-2.3494,0;1.3133,.9518,0;.5008,1.5426,0;2.5886,-.8079,0;6.2325,-2.8583,0;5.1175,-3.8608,0;5.9282,-1.3901,0;3.6876,-3.3927,0;4.499,-.9199,0;-.2944,-.4041,0;.7993,-1.9126,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	DB07614_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t1.sdf