CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190665_p0_t0 (104597)

Formula C₁₁H₁₂N₂OS₂

MW 252.35

InChIKey YSNFILJZYNFIQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.2798

PSA 86.21

MR 72.186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.50167

PM7_Total_Energy_ev -2532.89541

PM7_Electronic_Energy_ev -16093.61164

PM7_Dipole_Debye 2.0911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 257.32

PM7_COSMO_Volue_cubic_ang 289.31

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.20071084298994

OPENEYE_Name (2~{Z})-2-cyclopropylimino-3-(2-thienylmethyl)thiazolidin-4-one

SMILES c1cc(sc1)CN2C(=O)CSC2=NC3CC3

Canonical_SMILES O=C1CS/C(=NC2CC2)/N1Cc1cccs1

InChI 1/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,8H,3-4,6-7H2

InChI_3D 1S/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,8H,3-4,6-7H2/b12-11-

AuxInfo 1/0/N:1,2,8,9,3,11,7,10,4,5,6,12,13,14,15,16/E:(3,4)/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;;s8;s8s9;s4;w6s10;s5s6s11;d5;s3s4;s6s7;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:3.4864,-2.5739,0;3.1767,-1.6215,0;2.6761,-3.1598,0;2.1751,-1.6194,0;;1.3131,.9519,0;-.3065,.9519,0;3.475,2.202,0;3.007,3.0857,0;2.4738,2.2375,0;1.5883,-.8097,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;1.8646,-2.5748,0;.5007,1.5426,0;3.9618,-2.7289,0;3.471,-1.2173,0;2.6764,-3.6598,0;-.7634,.7488,0;-.5571,1.3846,0;3.9508,2.3558,0;3.5441,1.7068,0;2.6363,3.4212,0;3.4017,3.3927,0;2.0106,2.4258,0;1.1834,-1.1031,0;1.9931,-.5163,0;

Duplicates ChEBI190665_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t0.sdf

Formula	C₁₁H₁₂N₂OS₂
MW	252.35
InChIKey	YSNFILJZYNFIQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.2798
PSA	86.21
MR	72.186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.50167
PM7_Total_Energy_ev	-2532.89541
PM7_Electronic_Energy_ev	-16093.61164
PM7_Dipole_Debye	2.0911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	257.32
PM7_COSMO_Volue_cubic_ang	289.31
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.20071084298994
OPENEYE_Name	(2~{Z})-2-cyclopropylimino-3-(2-thienylmethyl)thiazolidin-4-one
SMILES	c1cc(sc1)CN2C(=O)CSC2=NC3CC3
Canonical_SMILES	O=C1CS/C(=NC2CC2)/N1Cc1cccs1
InChI	1/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,8H,3-4,6-7H2
InChI_3D	1S/C11H12N2OS2/c14-10-7-16-11(12-8-3-4-8)13(10)6-9-2-1-5-15-9/h1-2,5,8H,3-4,6-7H2/b12-11-
AuxInfo	1/0/N:1,2,8,9,3,11,7,10,4,5,6,12,13,14,15,16/E:(3,4)/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;;s8;s8s9;s4;w6s10;s5s6s11;d5;s3s4;s6s7;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:3.4864,-2.5739,0;3.1767,-1.6215,0;2.6761,-3.1598,0;2.1751,-1.6194,0;;1.3131,.9519,0;-.3065,.9519,0;3.475,2.202,0;3.007,3.0857,0;2.4738,2.2375,0;1.5883,-.8097,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;1.8646,-2.5748,0;.5007,1.5426,0;3.9618,-2.7289,0;3.471,-1.2173,0;2.6764,-3.6598,0;-.7634,.7488,0;-.5571,1.3846,0;3.9508,2.3558,0;3.5441,1.7068,0;2.6363,3.4212,0;3.4017,3.3927,0;2.0106,2.4258,0;1.1834,-1.1031,0;1.9931,-.5163,0;
Duplicates	ChEBI190665_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190665_p0_t0.sdf