CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6964 (3170)

Formula C₉H₁₇NOS

MW 187.3

InChIKey DEDOPGXGGQYYMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

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 2.63

logP 2.6734

PSA 45.61

MR 58.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.01241

PM7_Total_Energy_ev -1993.99483

PM7_Electronic_Energy_ev -11959.70492

PM7_Dipole_Debye 2.63446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 223.43

PM7_COSMO_Volue_cubic_ang 236.64

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.5110322647301926

OPENEYE_Name ~{S}-ethyl azepane-1-carbothioate

SMILES C(=O)(N1CCCCCC1)SCC

Canonical_SMILES CCSC(=O)N1CCCCCC1

InChI 1/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

InChI_3D 1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

AuxInfo 1/0/N:8,9,2,3,4,5,6,7,1,10,11,12/E:(3,4)(5,6)(7,8)/rA:29nCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s1s6s7;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.3032,5.7039,0;-.3149,4.704,0;.5218,2.194,0;1.4053,3.6838,0;-.3266,3.704,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.8031,5.7098,0;.1968,5.698,0;-.2973,6.2039,0;.1851,4.6981,0;-.8148,4.7098,0;

Duplicates ChEBI6964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6964.sdf

Formula	C₉H₁₇NOS
MW	187.3
InChIKey	DEDOPGXGGQYYMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
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	2.63
logP	2.6734
PSA	45.61
MR	58.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.01241
PM7_Total_Energy_ev	-1993.99483
PM7_Electronic_Energy_ev	-11959.70492
PM7_Dipole_Debye	2.63446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	223.43
PM7_COSMO_Volue_cubic_ang	236.64
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.5110322647301926
OPENEYE_Name	~{S}-ethyl azepane-1-carbothioate
SMILES	C(=O)(N1CCCCCC1)SCC
Canonical_SMILES	CCSC(=O)N1CCCCCC1
InChI	1/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChI_3D	1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
AuxInfo	1/0/N:8,9,2,3,4,5,6,7,1,10,11,12/E:(3,4)(5,6)(7,8)/rA:29nCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s1s6s7;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.3032,5.7039,0;-.3149,4.704,0;.5218,2.194,0;1.4053,3.6838,0;-.3266,3.704,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.8031,5.7098,0;.1968,5.698,0;-.2973,6.2039,0;.1851,4.6981,0;-.8148,4.7098,0;
Duplicates	ChEBI6964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6964.sdf