CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38483 (12348)

Formula C₁₁H₁₅NO₂S

MW 225.31

InChIKey HEZNVIYQEUHLNI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.0488

PSA 63.63

MR 63.3027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.11623

PM7_Total_Energy_ev -2507.30485

PM7_Electronic_Energy_ev -15244.75103

PM7_Dipole_Debye 2.64271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 262.51

PM7_COSMO_Volue_cubic_ang 274.41

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.1594153925494477

OPENEYE_Name [2-(ethylsulfanylmethyl)phenyl] ~{N}-methylcarbamate

SMILES c1ccc(c(c1)CSCC)OC(=O)NC

Canonical_SMILES CCSCc1ccccc1OC(=O)NC

InChI 1/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

AuxInfo 1/1/N:8,9,11,1,2,3,4,10,5,6,7,12,13,14,15/F:m/rA:30nCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s8;s7s9;d7;s6s7;s10s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;4.3375,3.4925,0;-1.7321,5.7604,0;1.735,2.0001,0;3.47,2.995,0;-.866,5.2604,0;-1.7321,3.7604,0;0,3.7604,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1651,6.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-.433,5.5104,0;

Duplicates ChEBI38483

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38483.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38483.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38483.sdf

Formula	C₁₁H₁₅NO₂S
MW	225.31
InChIKey	HEZNVIYQEUHLNI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.0488
PSA	63.63
MR	63.3027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.11623
PM7_Total_Energy_ev	-2507.30485
PM7_Electronic_Energy_ev	-15244.75103
PM7_Dipole_Debye	2.64271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	262.51
PM7_COSMO_Volue_cubic_ang	274.41
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.1594153925494477
OPENEYE_Name	[2-(ethylsulfanylmethyl)phenyl] ~{N}-methylcarbamate
SMILES	c1ccc(c(c1)CSCC)OC(=O)NC
Canonical_SMILES	CCSCc1ccccc1OC(=O)NC
InChI	1/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
AuxInfo	1/1/N:8,9,11,1,2,3,4,10,5,6,7,12,13,14,15/F:m/rA:30nCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s8;s7s9;d7;s6s7;s10s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;4.3375,3.4925,0;-1.7321,5.7604,0;1.735,2.0001,0;3.47,2.995,0;-.866,5.2604,0;-1.7321,3.7604,0;0,3.7604,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1651,6.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-.433,5.5104,0;
Duplicates	ChEBI38483
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38483.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38483.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38483.sdf