CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14972_s0 (12151)

Formula C₂H₈NO₂PS

MW 141.12

InChIKey NNKVPIKMPCQWCG-ZZOWFUDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.7629

PSA 87.43

MR 31.7749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.21754

PM7_Total_Energy_ev -1484.41799

PM7_Electronic_Energy_ev -5556.17894

PM7_Dipole_Debye 4.11247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 155.37

PM7_COSMO_Volue_cubic_ang 154.3

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.3577100351082505

OPENEYE_Name [amino(methylsulfanyl)phosphoryl]oxymethane

SMILES COP(=O)(N)SC

Canonical_SMILES CO[P@@](=O)(SC)N

InChI 1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/f/h3H2

InChI_3D 1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/t6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:15cCCNOOPSHHHHHHHH/rB:;;;s1;s3d4s5;s2s6;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;2,2,0;-1,2,0;0,3,0;0,1,0;0,2,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-1.25,1.567,0;-1.25,2.433,0;

Duplicates DB14972_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14972_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14972_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14972_s0.sdf

Formula	C₂H₈NO₂PS
MW	141.12
InChIKey	NNKVPIKMPCQWCG-ZZOWFUDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.7629
PSA	87.43
MR	31.7749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.21754
PM7_Total_Energy_ev	-1484.41799
PM7_Electronic_Energy_ev	-5556.17894
PM7_Dipole_Debye	4.11247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	155.37
PM7_COSMO_Volue_cubic_ang	154.3
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.3577100351082505
OPENEYE_Name	[amino(methylsulfanyl)phosphoryl]oxymethane
SMILES	COP(=O)(N)SC
Canonical_SMILES	CO[P@@](=O)(SC)N
InChI	1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/f/h3H2
InChI_3D	1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/t6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:15cCCNOOPSHHHHHHHH/rB:;;;s1;s3d4s5;s2s6;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;2,2,0;-1,2,0;0,3,0;0,1,0;0,2,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-1.25,1.567,0;-1.25,2.433,0;
Duplicates	DB14972_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14972_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14972_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14972_s0.sdf