CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38549 (12383)

Formula C₉H₁₈N₂O₂S

MW 218.31

InChIKey FZSVSABTBYGOQH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.4984

PSA 75.99

MR 60.8687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.24906

PM7_Total_Energy_ev -2487.36988

PM7_Electronic_Energy_ev -15396.27899

PM7_Dipole_Debye 4.23109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 259.31

PM7_COSMO_Volue_cubic_ang 280.25

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.09555297029703

OPENEYE_Name [(~{E})-[2,2-dimethyl-1-(methylsulfanylmethyl)propylidene]amino] ~{N}-methylcarbamate

SMILES C(=NOC(=O)NC)(CSC)C(C)(C)C

Canonical_SMILES CSC/C(=N/OC(=O)NC)/C(C)(C)C

InChI 1/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14/E:(1,2,3)/F:m/E:m/rA:32nCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s3s4s5;w1;s2s6;d2;s2s10;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;/rC:;2.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;2.5,-2.5981,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;3,-1.7321,0;3,0,0;1.5,-.866,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;2.067,-2.3481,0;2.933,-2.8481,0;2.25,-3.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;3.5,-1.7321,0;

Duplicates ChEBI38549

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38549.sdf

Formula	C₉H₁₈N₂O₂S
MW	218.31
InChIKey	FZSVSABTBYGOQH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.4984
PSA	75.99
MR	60.8687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.24906
PM7_Total_Energy_ev	-2487.36988
PM7_Electronic_Energy_ev	-15396.27899
PM7_Dipole_Debye	4.23109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	259.31
PM7_COSMO_Volue_cubic_ang	280.25
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.09555297029703
OPENEYE_Name	[(~{E})-[2,2-dimethyl-1-(methylsulfanylmethyl)propylidene]amino] ~{N}-methylcarbamate
SMILES	C(=NOC(=O)NC)(CSC)C(C)(C)C
Canonical_SMILES	CSC/C(=N/OC(=O)NC)/C(C)(C)C
InChI	1/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14/E:(1,2,3)/F:m/E:m/rA:32nCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s3s4s5;w1;s2s6;d2;s2s10;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;/rC:;2.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;2.5,-2.5981,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;3,-1.7321,0;3,0,0;1.5,-.866,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;2.067,-2.3481,0;2.933,-2.8481,0;2.25,-3.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;3.5,-1.7321,0;
Duplicates	ChEBI38549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38549.sdf