CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34520_s0 (11032)

Formula C₄H₁₀NO₃PS

MW 183.16

InChIKey YASYVMFAVPKPKE-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.6309

PSA 90.51

MR 41.6832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.96737

PM7_Total_Energy_ev -2052.81256

PM7_Electronic_Energy_ev -9307.75795

PM7_Dipole_Debye 5.51631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 195.86

PM7_COSMO_Volue_cubic_ang 203.47

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.6688686756399473

OPENEYE_Name ~{N}-[methoxy(methylsulfanyl)phosphoryl]acetamide

SMILES C(=O)(C)NP(=O)(OC)SC

Canonical_SMILES CO[P@](=O)(NC(=O)C)SC

InChI 1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/f/h5H

InChI_3D 1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/t9-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10/F:m/rA:20cCCCCNOOOPSHHHHHHHHHH/rB:s1;;;s1;d1;;s3;s5d7s8;s4s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;-.5,-.866,0;-3.5,.866,0;-1.5,2.866,0;-.5,.866,0;1,0,0;-1.5,-.134,0;-2.5,.866,0;-1.5,.866,0;-1.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,.366,0;-3.5,1.366,0;-4,.866,0;-2,2.866,0;-1,2.866,0;-1.5,3.366,0;-.25,1.299,0;

Duplicates ChEBI34520_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34520_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34520_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34520_s0.sdf

Formula	C₄H₁₀NO₃PS
MW	183.16
InChIKey	YASYVMFAVPKPKE-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.6309
PSA	90.51
MR	41.6832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.96737
PM7_Total_Energy_ev	-2052.81256
PM7_Electronic_Energy_ev	-9307.75795
PM7_Dipole_Debye	5.51631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	195.86
PM7_COSMO_Volue_cubic_ang	203.47
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.6688686756399473
OPENEYE_Name	~{N}-[methoxy(methylsulfanyl)phosphoryl]acetamide
SMILES	C(=O)(C)NP(=O)(OC)SC
Canonical_SMILES	CO[P@](=O)(NC(=O)C)SC
InChI	1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/f/h5H
InChI_3D	1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/t9-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10/F:m/rA:20cCCCCNOOOPSHHHHHHHHHH/rB:s1;;;s1;d1;;s3;s5d7s8;s4s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;-.5,-.866,0;-3.5,.866,0;-1.5,2.866,0;-.5,.866,0;1,0,0;-1.5,-.134,0;-2.5,.866,0;-1.5,.866,0;-1.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,.366,0;-3.5,1.366,0;-4,.866,0;-2,2.866,0;-1,2.866,0;-1.5,3.366,0;-.25,1.299,0;
Duplicates	ChEBI34520_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34520_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34520_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34520_s0.sdf