CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194955 (108143)

Formula C₇H₉NS

MW 139.21

InChIKey WBRPQQSADOCKCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.5719

PSA 51.32

MR 42.5674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.16753

PM7_Total_Energy_ev -1344.31678

PM7_Electronic_Energy_ev -6577.15367

PM7_Dipole_Debye 1.85748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 171.78

PM7_COSMO_Volue_cubic_ang 173

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.283272846889952

OPENEYE_Name 2-methylsulfanylaniline

SMILES c1ccc(c(c1)N)SC

Canonical_SMILES CSc1ccccc1N

InChI 1/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

InChI_3D 1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/rA:18nCCCCCCCNSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI194955

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194955.sdf

Formula	C₇H₉NS
MW	139.21
InChIKey	WBRPQQSADOCKCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.5719
PSA	51.32
MR	42.5674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.16753
PM7_Total_Energy_ev	-1344.31678
PM7_Electronic_Energy_ev	-6577.15367
PM7_Dipole_Debye	1.85748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	171.78
PM7_COSMO_Volue_cubic_ang	173
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.283272846889952
OPENEYE_Name	2-methylsulfanylaniline
SMILES	c1ccc(c(c1)N)SC
Canonical_SMILES	CSc1ccccc1N
InChI	1/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
InChI_3D	1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/rA:18nCCCCCCCNSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI194955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194955.sdf