CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38465_s0 (12337)

Formula C₇H₁₄N₂O₂S

MW 190.26

InChIKey SFNPDDSJBGRXLW-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 2

Chiral_Centers 1

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 2.37

logP 1.8607

PSA 75.99

MR 51.5147

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.36987

PM7_Total_Energy_ev -2187.69475

PM7_Electronic_Energy_ev -12093.95942

PM7_Dipole_Debye 3.8619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 225.6

PM7_COSMO_Volue_cubic_ang 236.94

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.2683983529274823

OPENEYE_Name [(~{Z})-[(2~{S})-1-methyl-2-methylsulfanyl-propylidene]amino] ~{N}-methylcarbamate

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

Canonical_SMILES CS[C@H](/C(=NOC(=O)NC)/C)C

InChI 1/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/f/h8H

InChI_3D 1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,9,8,10,11,12/F:m/rA:26cCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;s1;;;;s1s4;w1;s2s5;d2;s2s8;s6s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;2.5,-.866,0;-.5,-.866,0;-1,1.7321,0;2.5,-2.5981,0;1.2321,1.866,0;-.5,.866,0;1,0,0;3,-1.7321,0;3,0,0;1.5,-.866,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.933,.616,0;3.5,-1.7321,0;

Duplicates ChEBI38465_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38465_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38465_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38465_s0.sdf

Formula	C₇H₁₄N₂O₂S
MW	190.26
InChIKey	SFNPDDSJBGRXLW-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	2
Chiral_Centers	1
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	2.37
logP	1.8607
PSA	75.99
MR	51.5147
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.36987
PM7_Total_Energy_ev	-2187.69475
PM7_Electronic_Energy_ev	-12093.95942
PM7_Dipole_Debye	3.8619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	225.6
PM7_COSMO_Volue_cubic_ang	236.94
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.2683983529274823
OPENEYE_Name	[(~{Z})-[(2~{S})-1-methyl-2-methylsulfanyl-propylidene]amino] ~{N}-methylcarbamate
SMILES	C(=NOC(=O)NC)(C)C(C)SC
Canonical_SMILES	CS[C@H](/C(=NOC(=O)NC)/C)C
InChI	1/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/f/h8H
InChI_3D	1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,9,8,10,11,12/F:m/rA:26cCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;s1;;;;s1s4;w1;s2s5;d2;s2s8;s6s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;2.5,-.866,0;-.5,-.866,0;-1,1.7321,0;2.5,-2.5981,0;1.2321,1.866,0;-.5,.866,0;1,0,0;3,-1.7321,0;3,0,0;1.5,-.866,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.933,.616,0;3.5,-1.7321,0;
Duplicates	ChEBI38465_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38465_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38465_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38465_s0.sdf