CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17520_t0 (6436)

Formula C₈H₉NOS

MW 167.23

InChIKey IHTJGIKQNHDTSX-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 1.9466

PSA 71.39

MR 48.5585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.64944

PM7_Total_Energy_ev -1760.96874

PM7_Electronic_Energy_ev -8848.30931

PM7_Dipole_Debye 2.13974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 197.1

PM7_COSMO_Volue_cubic_ang 202.03

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.773757576661496

OPENEYE_Name (1~{Z})-~{N}-hydroxy-2-phenyl-ethanimidothioic acid

SMILES c1ccc(cc1)CC(=NO)S

Canonical_SMILES O/N=C(/Cc1ccccc1)S

InChI 1/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/f/h11H

InChI_3D 1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;w7;s9;s7;s1;s2;s3;s4;s5;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;.866,5.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.299,5.7604,0;-.866,5.0104,0;

Duplicates ChEBI17520_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17520_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17520_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17520_t0.sdf

Formula	C₈H₉NOS
MW	167.23
InChIKey	IHTJGIKQNHDTSX-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	1.9466
PSA	71.39
MR	48.5585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.64944
PM7_Total_Energy_ev	-1760.96874
PM7_Electronic_Energy_ev	-8848.30931
PM7_Dipole_Debye	2.13974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	197.1
PM7_COSMO_Volue_cubic_ang	202.03
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.773757576661496
OPENEYE_Name	(1~{Z})-~{N}-hydroxy-2-phenyl-ethanimidothioic acid
SMILES	c1ccc(cc1)CC(=NO)S
Canonical_SMILES	O/N=C(/Cc1ccccc1)S
InChI	1/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/f/h11H
InChI_3D	1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;w7;s9;s7;s1;s2;s3;s4;s5;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;.866,5.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.299,5.7604,0;-.866,5.0104,0;
Duplicates	ChEBI17520_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17520_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17520_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17520_t0.sdf