CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5006 (2109)

Formula C₁₃H₁₉NO₂S

MW 253.36

InChIKey HMIBKHHNXANVHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.2604

PSA 54.84

MR 72.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.70535

PM7_Total_Energy_ev -2806.78759

PM7_Electronic_Energy_ev -17170.68309

PM7_Dipole_Debye 4.01918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 306.19

PM7_COSMO_Volue_cubic_ang 317.33

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.7221868614872893

OPENEYE_Name ~{S}-(4-phenoxybutyl) ~{N},~{N}-dimethylcarbamothioate

SMILES c1ccc(cc1)OCCCCSC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)SCCCCOc1ccccc1

InChI 1/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3

InChI_3D 1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,10,11,4,5,12,13,6,7,14,15,16,17/E:(1,2)(4,5)(8,9)/rA:36nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s7s8s9;d7;s6s12;s7s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3301,6.5104,0;5.1962,8.0104,0;6.0622,6.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;5.1962,7.0104,0;3.4641,7.0104,0;0,3.0104,0;4.3301,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6962,8.0104,0;5.6962,8.0104,0;5.1962,8.5104,0;6.3122,6.9434,0;5.8122,6.0774,0;6.4952,6.2604,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;.616,3.9434,0;3.2141,5.4434,0;3.7141,4.5774,0;

Duplicates ChEBI5006

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5006.sdf

Formula	C₁₃H₁₉NO₂S
MW	253.36
InChIKey	HMIBKHHNXANVHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.2604
PSA	54.84
MR	72.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.70535
PM7_Total_Energy_ev	-2806.78759
PM7_Electronic_Energy_ev	-17170.68309
PM7_Dipole_Debye	4.01918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	306.19
PM7_COSMO_Volue_cubic_ang	317.33
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.7221868614872893
OPENEYE_Name	~{S}-(4-phenoxybutyl) ~{N},~{N}-dimethylcarbamothioate
SMILES	c1ccc(cc1)OCCCCSC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)SCCCCOc1ccccc1
InChI	1/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
InChI_3D	1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,10,11,4,5,12,13,6,7,14,15,16,17/E:(1,2)(4,5)(8,9)/rA:36nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s7s8s9;d7;s6s12;s7s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3301,6.5104,0;5.1962,8.0104,0;6.0622,6.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;5.1962,7.0104,0;3.4641,7.0104,0;0,3.0104,0;4.3301,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6962,8.0104,0;5.6962,8.0104,0;5.1962,8.5104,0;6.3122,6.9434,0;5.8122,6.0774,0;6.4952,6.2604,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;.616,3.9434,0;3.2141,5.4434,0;3.7141,4.5774,0;
Duplicates	ChEBI5006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5006.sdf