CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38508 (12363)

Formula C₁₁H₁₅NO₂S

MW 225.31

InChIKey YFBPRJGDJKVWAH-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 4

Unbranched_Chain 2

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 2.69

logP 3.1344

PSA 63.63

MR 62.7847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.56496

PM7_Total_Energy_ev -2507.70543

PM7_Electronic_Energy_ev -15291.71777

PM7_Dipole_Debye 2.70559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 259.03

PM7_COSMO_Volue_cubic_ang 276.68

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.3391989181214656

OPENEYE_Name (3,5-dimethyl-4-methylsulfanyl-phenyl) ~{N}-methylcarbamate

SMILES c1c(c(c(cc1OC(=O)NC)C)SC)C

Canonical_SMILES CNC(=O)Oc1cc(C)c(c(c1)C)SC

InChI 1/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,5,6,7,12,13,14,15/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s3;s4;;;s7s10;d7;s5s7;s6s11;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.7321,-3,0;-.866,3.5104,0;-.866,-2.5,0;-1.7321,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-2.1651,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-2.75,0;

Duplicates ChEBI38508

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38508.sdf

Formula	C₁₁H₁₅NO₂S
MW	225.31
InChIKey	YFBPRJGDJKVWAH-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	4
Unbranched_Chain	2
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	2.69
logP	3.1344
PSA	63.63
MR	62.7847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.56496
PM7_Total_Energy_ev	-2507.70543
PM7_Electronic_Energy_ev	-15291.71777
PM7_Dipole_Debye	2.70559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	259.03
PM7_COSMO_Volue_cubic_ang	276.68
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.3391989181214656
OPENEYE_Name	(3,5-dimethyl-4-methylsulfanyl-phenyl) ~{N}-methylcarbamate
SMILES	c1c(c(c(cc1OC(=O)NC)C)SC)C
Canonical_SMILES	CNC(=O)Oc1cc(C)c(c(c1)C)SC
InChI	1/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,5,6,7,12,13,14,15/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s3;s4;;;s7s10;d7;s5s7;s6s11;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.7321,-3,0;-.866,3.5104,0;-.866,-2.5,0;-1.7321,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-2.1651,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-2.75,0;
Duplicates	ChEBI38508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38508.sdf