CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194953_t0 (108141)

Formula C₈H₇NOS

MW 165.21

InChIKey NUMDWMDMUXZMHA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.4249

PSA 64.83

MR 46.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.19762

PM7_Total_Energy_ev -1734.44103

PM7_Electronic_Energy_ev -8645.92082

PM7_Dipole_Debye 1.6494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 188.57

PM7_COSMO_Volue_cubic_ang 188.35

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.18579887169568

OPENEYE_Name 6-methyl-1,3-benzoxazole-2-thiol

SMILES c1cc2c(cc1C)oc(n2)S

Canonical_SMILES Cc1ccc2c(c1)oc(n2)S

InChI 1/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)/f/h11H

InChI_3D 1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/F:m/rA:18nCCCCCCCCNOSHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5d7;s6s7;s7;s1;s2;s3;s8;s8;s8;s11;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.5181,1.8763,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-1.9519,2.125,0;4.5358,.9354,0;

Duplicates ChEBI194953_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194953_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194953_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194953_t0.sdf

Formula	C₈H₇NOS
MW	165.21
InChIKey	NUMDWMDMUXZMHA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.4249
PSA	64.83
MR	46.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.19762
PM7_Total_Energy_ev	-1734.44103
PM7_Electronic_Energy_ev	-8645.92082
PM7_Dipole_Debye	1.6494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	188.57
PM7_COSMO_Volue_cubic_ang	188.35
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.18579887169568
OPENEYE_Name	6-methyl-1,3-benzoxazole-2-thiol
SMILES	c1cc2c(cc1C)oc(n2)S
Canonical_SMILES	Cc1ccc2c(c1)oc(n2)S
InChI	1/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)/f/h11H
InChI_3D	1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/F:m/rA:18nCCCCCCCCNOSHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5d7;s6s7;s7;s1;s2;s3;s8;s8;s8;s11;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.5181,1.8763,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-1.9519,2.125,0;4.5358,.9354,0;
Duplicates	ChEBI194953_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194953_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194953_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194953_t0.sdf