CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45993 (13591)

Formula C₇H₅NS

MW 135.18

InChIKey IOJUPLGTWVMSFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.2963

PSA 41.13

MR 39.62

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.04075

PM7_Total_Energy_ev -1289.51864

PM7_Electronic_Energy_ev -5888.28643

PM7_Dipole_Debye 2.02546

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 155.77

PM7_COSMO_Volue_cubic_ang 153.01

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.1097414972273567

OPENEYE_Name 1,3-benzothiazole

SMILES c1ccc2c(c1)ncs2

Canonical_SMILES c1ccc2c(c1)scn2

InChI 1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChI_3D 1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:14nCCCCCCCNSHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s1;s2;s3;s4;s5;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;

Duplicates ChEBI45993

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45993.sdf

Formula	C₇H₅NS
MW	135.18
InChIKey	IOJUPLGTWVMSFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.2963
PSA	41.13
MR	39.62
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.04075
PM7_Total_Energy_ev	-1289.51864
PM7_Electronic_Energy_ev	-5888.28643
PM7_Dipole_Debye	2.02546
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	155.77
PM7_COSMO_Volue_cubic_ang	153.01
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.1097414972273567
OPENEYE_Name	1,3-benzothiazole
SMILES	c1ccc2c(c1)ncs2
Canonical_SMILES	c1ccc2c(c1)scn2
InChI	1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChI_3D	1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:14nCCCCCCCNSHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s1;s2;s3;s4;s5;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;
Duplicates	ChEBI45993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45993.sdf