CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182176 (97405)

Formula C₁₀H₇N₃OS

MW 217.24

InChIKey VNENJHUOPQAPAT-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.392

PSA 90.04

MR 59.2247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.09459

PM7_Total_Energy_ev -2352.00814

PM7_Electronic_Energy_ev -13097.98409

PM7_Dipole_Debye 1.74792

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 227.43

PM7_COSMO_Volue_cubic_ang 235.07

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.264162337662338

OPENEYE_Name 2-thiazol-4-yl-3~{H}-benzimidazol-5-ol

SMILES c1cc(cc2c1nc([nH]2)c3cscn3)O

Canonical_SMILES Oc1ccc2c(c1)[nH]c(n2)c1cscn1

InChI 1/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)/f/h13H

InChI_3D 1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)

AuxInfo 1/1/N:2,1,3,4,5,8,6,7,9,10,11,12,13,14,15/F:m/rA:22nCCCCCCCCCCNNNOSHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;s9;d5s9;s6d10;s7s10;s8;s4s5;s1;s2;s3;s4;s5;s13;s14;/rC:.868,-.4979,0;;.868,1.5137,0;4.8746,1.3106,0;5.8284,.0016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.8755,-.3071,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;5.8274,1.006,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;2.8483,1.7923,0;-1.2998,1.252,0;

Duplicates ChEBI182176

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182176.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182176.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182176.sdf

Formula	C₁₀H₇N₃OS
MW	217.24
InChIKey	VNENJHUOPQAPAT-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.392
PSA	90.04
MR	59.2247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.09459
PM7_Total_Energy_ev	-2352.00814
PM7_Electronic_Energy_ev	-13097.98409
PM7_Dipole_Debye	1.74792
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	227.43
PM7_COSMO_Volue_cubic_ang	235.07
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.264162337662338
OPENEYE_Name	2-thiazol-4-yl-3~{H}-benzimidazol-5-ol
SMILES	c1cc(cc2c1nc([nH]2)c3cscn3)O
Canonical_SMILES	Oc1ccc2c(c1)[nH]c(n2)c1cscn1
InChI	1/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)/f/h13H
InChI_3D	1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)
AuxInfo	1/1/N:2,1,3,4,5,8,6,7,9,10,11,12,13,14,15/F:m/rA:22nCCCCCCCCCCNNNOSHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;s9;d5s9;s6d10;s7s10;s8;s4s5;s1;s2;s3;s4;s5;s13;s14;/rC:.868,-.4979,0;;.868,1.5137,0;4.8746,1.3106,0;5.8284,.0016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.8755,-.3071,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;5.8274,1.006,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;2.8483,1.7923,0;-1.2998,1.252,0;
Duplicates	ChEBI182176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182176.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182176.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182176.sdf