CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179507 (95486)

Formula C₇H₇NS

MW 137.2

InChIKey LMFZCLWJOUSWGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.1631

PSA 30.23

MR 41.262

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.66292

PM7_Total_Energy_ev -1316.39868

PM7_Electronic_Energy_ev -6362.13233

PM7_Dipole_Debye 1.44908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 161.43

PM7_COSMO_Volue_cubic_ang 161.02

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 2.5167231030941073

OPENEYE_Name 1~{H}-pyrrolo[2,1-c][1,4]thiazine

SMILES c1cc2n(c1)C=CSC2

Canonical_SMILES S1C=Cn2c(C1)ccc2

InChI 1/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2

InChI_3D 1S/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2

AuxInfo 1/0/N:1,2,3,5,6,7,4,8,9/rA:16nCCCCCCCNSHHHHHHH/rB:s1;d1;d2;;d5;s4;s3s4s5;s6s7;s1;s2;s3;s5;s6;s7;s7;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;3.7858,.5022,0;2.8483,1.7923,0;2.8483,-.7881,0;.8677,-.9979,0;-.4327,-.2506,0;.5459,1.8961,0;1.1901,1.8961,0;

Duplicates ChEBI179507

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179507.sdf

Formula	C₇H₇NS
MW	137.2
InChIKey	LMFZCLWJOUSWGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.1631
PSA	30.23
MR	41.262
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.66292
PM7_Total_Energy_ev	-1316.39868
PM7_Electronic_Energy_ev	-6362.13233
PM7_Dipole_Debye	1.44908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	161.43
PM7_COSMO_Volue_cubic_ang	161.02
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	2.5167231030941073
OPENEYE_Name	1~{H}-pyrrolo[2,1-c][1,4]thiazine
SMILES	c1cc2n(c1)C=CSC2
Canonical_SMILES	S1C=Cn2c(C1)ccc2
InChI	1/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2
InChI_3D	1S/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2
AuxInfo	1/0/N:1,2,3,5,6,7,4,8,9/rA:16nCCCCCCCNSHHHHHHH/rB:s1;d1;d2;;d5;s4;s3s4s5;s6s7;s1;s2;s3;s5;s6;s7;s7;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;3.7858,.5022,0;2.8483,1.7923,0;2.8483,-.7881,0;.8677,-.9979,0;-.4327,-.2506,0;.5459,1.8961,0;1.1901,1.8961,0;
Duplicates	ChEBI179507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179507.sdf