CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195065 (108259)

Formula C₇H₁₀N₂S

MW 154.23

InChIKey MAVYKYRWYBBQGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.8083

PSA 44.37

MR 46.756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.54308

PM7_Total_Energy_ev -1543.38698

PM7_Electronic_Energy_ev -8106.57127

PM7_Dipole_Debye 3.38391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 181.23

PM7_COSMO_Volue_cubic_ang 184.42

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.334006694129763

OPENEYE_Name 2-pyrrolidin-1-ylthiazole

SMILES c1csc(n1)N2CCCC2

Canonical_SMILES C1CCN(C1)c1nccs1

InChI 1/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2

InChI_3D 1S/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2

AuxInfo 1/0/N:4,5,1,6,7,2,3,8,9,10/E:(1,2)(4,5)/rA:20nCCCCCCCNNSHHHHHHHHHH/rB:d1;;;s4;s4;s5;s1d3;s3s6s7;s2s3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.8864,1.2554,0;3.5797,2.2088,0;3.0742,.6721,0;2.5781,2.2141,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3439,1.4571,0;4.1344,.8213,0;3.5296,2.7063,0;4.0691,2.311,0;3.4075,.2994,0;2.7391,.301,0;2.0894,2.3199,0;2.6326,2.7111,0;

Duplicates ChEBI195065

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195065.sdf

Formula	C₇H₁₀N₂S
MW	154.23
InChIKey	MAVYKYRWYBBQGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.8083
PSA	44.37
MR	46.756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.54308
PM7_Total_Energy_ev	-1543.38698
PM7_Electronic_Energy_ev	-8106.57127
PM7_Dipole_Debye	3.38391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	181.23
PM7_COSMO_Volue_cubic_ang	184.42
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.334006694129763
OPENEYE_Name	2-pyrrolidin-1-ylthiazole
SMILES	c1csc(n1)N2CCCC2
Canonical_SMILES	C1CCN(C1)c1nccs1
InChI	1/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2
InChI_3D	1S/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2
AuxInfo	1/0/N:4,5,1,6,7,2,3,8,9,10/E:(1,2)(4,5)/rA:20nCCCCCCCNNSHHHHHHHHHH/rB:d1;;;s4;s4;s5;s1d3;s3s6s7;s2s3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.8864,1.2554,0;3.5797,2.2088,0;3.0742,.6721,0;2.5781,2.2141,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3439,1.4571,0;4.1344,.8213,0;3.5296,2.7063,0;4.0691,2.311,0;3.4075,.2994,0;2.7391,.301,0;2.0894,2.3199,0;2.6326,2.7111,0;
Duplicates	ChEBI195065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195065.sdf