CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38470_s0 (12340)

Formula C₇H₁₄N₂O₄S

MW 222.26

InChIKey CTJBHIROCMPUKL-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.6231

PSA 93.21

MR 52.8877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.9403

PM7_Total_Energy_ev -2778.0699

PM7_Electronic_Energy_ev -15797.50523

PM7_Dipole_Debye 8.05864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 242.18

PM7_COSMO_Volue_cubic_ang 253.99

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 10.104

PM7_Global_Hardness_ev 5.052

PM7_Global_Softness_ev 0.19794140934283452

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.263

PM7_Electrophilicity_ev 2.3040998614410135

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

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

Canonical_SMILES CNC(=O)O/N=C([C@@H](S(=O)(=O)C)C)/C

InChI 1/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/f/h8H

InChI_3D 1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,9,8,10,11,12,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:28cCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;s1;;;;s1s4;w1;s2s5;d2;;;s2s8;s6s7d11d12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;2.5,-.866,0;-.5,-.866,0;.366,1.366,0;2.5,-2.5981,0;-1.5,2.5981,0;-.5,.866,0;1,0,0;3,-1.7321,0;3,0,0;-1.866,1.2321,0;-.134,2.2321,0;1.5,-.866,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.799,1.616,0;.616,.933,0;.116,1.799,0;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;-.933,.616,0;3.5,-1.7321,0;

Duplicates ChEBI38470_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38470_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38470_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38470_s0.sdf

Formula	C₇H₁₄N₂O₄S
MW	222.26
InChIKey	CTJBHIROCMPUKL-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.6231
PSA	93.21
MR	52.8877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.9403
PM7_Total_Energy_ev	-2778.0699
PM7_Electronic_Energy_ev	-15797.50523
PM7_Dipole_Debye	8.05864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	242.18
PM7_COSMO_Volue_cubic_ang	253.99
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	10.104
PM7_Global_Hardness_ev	5.052
PM7_Global_Softness_ev	0.19794140934283452
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.263
PM7_Electrophilicity_ev	2.3040998614410135
OPENEYE_Name	[(~{Z})-[(2~{S})-1-methyl-2-methylsulfonyl-propylidene]amino] ~{N}-methylcarbamate
SMILES	C(=NOC(=O)NC)(C)C(C)S(=O)(=O)C
Canonical_SMILES	CNC(=O)O/N=C([C@@H](S(=O)(=O)C)C)/C
InChI	1/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/f/h8H
InChI_3D	1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,9,8,10,11,12,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:28cCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;s1;;;;s1s4;w1;s2s5;d2;;;s2s8;s6s7d11d12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;2.5,-.866,0;-.5,-.866,0;.366,1.366,0;2.5,-2.5981,0;-1.5,2.5981,0;-.5,.866,0;1,0,0;3,-1.7321,0;3,0,0;-1.866,1.2321,0;-.134,2.2321,0;1.5,-.866,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.799,1.616,0;.616,.933,0;.116,1.799,0;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;-.933,.616,0;3.5,-1.7321,0;
Duplicates	ChEBI38470_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38470_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38470_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38470_s0.sdf