CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2555 (668)

Formula C₇H₁₄N₂O₂S

MW 190.26

InChIKey QGLZXHRNAYXIBU-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

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 2.56

logP 1.8607

PSA 75.99

MR 51.5527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.95704

PM7_Total_Energy_ev -2187.61347

PM7_Electronic_Energy_ev -11861.72728

PM7_Dipole_Debye 3.2818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 229.07

PM7_COSMO_Volue_cubic_ang 236.26

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.2611835078534033

OPENEYE_Name [(~{E})-(2-methyl-2-methylsulfanyl-propylidene)amino] ~{N}-methylcarbamate

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

Canonical_SMILES CNC(=O)O/N=C/C(SC)(C)C

InChI 1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/f/h8H

InChI_3D 1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)/F:m/E:m/rA:26nCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;;;;;s1s3s4;w1;s2s5;d2;s2s8;s6s7;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:;-.5,2.5981,0;.366,-1.366,0;-1.366,-.366,0;-2,3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;0,3.4641,0;0,1.7321,0;-1,-1.7321,0;.5,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.75,2.1651,0;

Duplicates ChEBI2555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2555.sdf

Formula	C₇H₁₄N₂O₂S
MW	190.26
InChIKey	QGLZXHRNAYXIBU-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
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	2.56
logP	1.8607
PSA	75.99
MR	51.5527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.95704
PM7_Total_Energy_ev	-2187.61347
PM7_Electronic_Energy_ev	-11861.72728
PM7_Dipole_Debye	3.2818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	229.07
PM7_COSMO_Volue_cubic_ang	236.26
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.2611835078534033
OPENEYE_Name	[(~{E})-(2-methyl-2-methylsulfanyl-propylidene)amino] ~{N}-methylcarbamate
SMILES	C(=NOC(=O)NC)C(C)(C)SC
Canonical_SMILES	CNC(=O)O/N=C/C(SC)(C)C
InChI	1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/f/h8H
InChI_3D	1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)/F:m/E:m/rA:26nCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;;;;;s1s3s4;w1;s2s5;d2;s2s8;s6s7;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:;-.5,2.5981,0;.366,-1.366,0;-1.366,-.366,0;-2,3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;0,3.4641,0;0,1.7321,0;-1,-1.7321,0;.5,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.75,2.1651,0;
Duplicates	ChEBI2555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2555.sdf