CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195092_s0 (108288)

Formula C₇H₆N₂OS

MW 166.2

InChIKey OHASVYVDVXMXCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 1.57848

PSA 72.96

MR 41.2005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.75647

PM7_Total_Energy_ev -1783.74611

PM7_Electronic_Energy_ev -8382.23941

PM7_Dipole_Debye 7.25397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 189.4

PM7_COSMO_Volue_cubic_ang 189.51

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 3.214591934297622

OPENEYE_Name 2-[(~{R})-2-pyridylsulfinyl]acetonitrile

SMILES C(#N)CS(=O)c1ccccn1

Canonical_SMILES N#CC[S@@](=O)c1ccccn1

InChI 1/C7H6N2OS/c8-4-6-11(10)7-3-1-2-5-9-7/h1-3,5H,6H2

InChI_3D 1S/C7H6N2OS/c8-4-6-11(10)7-3-1-2-5-9-7/h1-3,5H,6H2/t11-/m1/s1

AuxInfo 1/0/N:2,3,4,1,5,7,6,8,9,10,11/rA:17cCCCCCCCNNOSHHHHHH/rB:;d2;s2;s3;d4;s1;t1;d5s6;;s6s7d10;s2;s3;s4;s5;s7;s7;/rC:1.7409,4.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;1.7438,5.0001,0;0,2.0104,0;2.5995,1.4976,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2379,2.9987,0;1.2379,3.0016,0;

Duplicates ChEBI195092_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195092_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195092_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195092_s0.sdf

Formula	C₇H₆N₂OS
MW	166.2
InChIKey	OHASVYVDVXMXCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	1.57848
PSA	72.96
MR	41.2005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.75647
PM7_Total_Energy_ev	-1783.74611
PM7_Electronic_Energy_ev	-8382.23941
PM7_Dipole_Debye	7.25397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	189.4
PM7_COSMO_Volue_cubic_ang	189.51
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	3.214591934297622
OPENEYE_Name	2-[(~{R})-2-pyridylsulfinyl]acetonitrile
SMILES	C(#N)CS(=O)c1ccccn1
Canonical_SMILES	N#CC[S@@](=O)c1ccccn1
InChI	1/C7H6N2OS/c8-4-6-11(10)7-3-1-2-5-9-7/h1-3,5H,6H2
InChI_3D	1S/C7H6N2OS/c8-4-6-11(10)7-3-1-2-5-9-7/h1-3,5H,6H2/t11-/m1/s1
AuxInfo	1/0/N:2,3,4,1,5,7,6,8,9,10,11/rA:17cCCCCCCCNNOSHHHHHH/rB:;d2;s2;s3;d4;s1;t1;d5s6;;s6s7d10;s2;s3;s4;s5;s7;s7;/rC:1.7409,4.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;1.7438,5.0001,0;0,2.0104,0;2.5995,1.4976,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2379,2.9987,0;1.2379,3.0016,0;
Duplicates	ChEBI195092_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195092_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195092_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195092_s0.sdf