CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00730 (814)

Formula C₁₀H₇N₃S

MW 201.25

InChIKey WJCNZQLZVWNLKY-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 1

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 2.55

logP 2.6864

PSA 69.81

MR 57.2017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.35725

PM7_Total_Energy_ev -2056.58876

PM7_Electronic_Energy_ev -11464.08458

PM7_Dipole_Debye 2.59422

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 217.81

PM7_COSMO_Volue_cubic_ang 224.09

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.296248207196824

OPENEYE_Name 4-(1~{H}-benzimidazol-2-yl)thiazole

SMILES c1ccc2c(c1)nc([nH]2)c3cscn3

Canonical_SMILES c1scc(n1)c1nc2c([nH]1)cccc2

InChI 1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H

InChI_3D 1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(7,8)(12,13)/F:2,1,4,3,5,6,8,7,9,10,11,13,12,14/rA:21nCCCCCCCCCCNNNSHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s9;d6s9;s7d10;s8s10;s5s6;s1;s2;s3;s4;s5;s6;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;4.8746,1.3105,0;5.8284,.0016,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.8755,-.3071,0;2.6938,-.3126,0;2.6938,1.3168,0;5.8274,1.006,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;2.8483,1.7923,0;

Duplicates DB00730

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00730.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00730.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00730.sdf

Formula	C₁₀H₇N₃S
MW	201.25
InChIKey	WJCNZQLZVWNLKY-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	1
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	2.55
logP	2.6864
PSA	69.81
MR	57.2017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.35725
PM7_Total_Energy_ev	-2056.58876
PM7_Electronic_Energy_ev	-11464.08458
PM7_Dipole_Debye	2.59422
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	217.81
PM7_COSMO_Volue_cubic_ang	224.09
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.296248207196824
OPENEYE_Name	4-(1~{H}-benzimidazol-2-yl)thiazole
SMILES	c1ccc2c(c1)nc([nH]2)c3cscn3
Canonical_SMILES	c1scc(n1)c1nc2c([nH]1)cccc2
InChI	1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H
InChI_3D	1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(7,8)(12,13)/F:2,1,4,3,5,6,8,7,9,10,11,13,12,14/rA:21nCCCCCCCCCCNNNSHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s9;d6s9;s7d10;s8s10;s5s6;s1;s2;s3;s4;s5;s6;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;4.8746,1.3105,0;5.8284,.0016,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.8755,-.3071,0;2.6938,-.3126,0;2.6938,1.3168,0;5.8274,1.006,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;2.8483,1.7923,0;
Duplicates	DB00730
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00730.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00730.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00730.sdf