CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01057 (1233)

Formula C₉H₂₃NO₃PS

MW 256.32

InChIKey BJOLKYGKSZKIGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.6069

PSA 70.64

MR 66.1759

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.1712

PM7_Total_Energy_ev -2835.93496

PM7_Electronic_Energy_ev -17684.25743

PM7_Dipole_Debye 16.56538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.828

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 298.95

PM7_COSMO_Volue_cubic_ang 325.75

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 11.828

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -8.044

PM7_Electronigativity_ev 8.044

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 8.54993868921776

OPENEYE_Name 2-diethoxyphosphorylsulfanylethyl(trimethyl)ammonium

SMILES CCOP(=O)(OCC)SCC[N+](C)(C)C

Canonical_SMILES CCOP(=O)(SCC[N+](C)(C)C)OCC

InChI 1/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1

InChI_3D 1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10,11,12,13,14,15/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:10+1/rA:38nCCCCCCCCCN+OOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;s3s4s5s6;;s7;s8;d11s12s13;s9s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,5,0;-5,3,0;-4,2,0;-4,4,0;-3,3,0;0,1,0;0,5,0;-2,3,0;-4,3,0;1,3,0;0,2,0;0,4,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,4.5,0;1.5,5,0;-5,3.5,0;-5,2.5,0;-5.5,3,0;-4.5,2,0;-3.5,2,0;-4,1.5,0;-3.5,4,0;-4.5,4,0;-4,4.5,0;-3,3.5,0;-3,2.5,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;-2,3.5,0;-2,2.5,0;

Duplicates DB01057

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01057.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01057.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01057.sdf

Formula	C₉H₂₃NO₃PS
MW	256.32
InChIKey	BJOLKYGKSZKIGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.6069
PSA	70.64
MR	66.1759
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.1712
PM7_Total_Energy_ev	-2835.93496
PM7_Electronic_Energy_ev	-17684.25743
PM7_Dipole_Debye	16.56538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.828
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	298.95
PM7_COSMO_Volue_cubic_ang	325.75
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	11.828
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-8.044
PM7_Electronigativity_ev	8.044
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	8.54993868921776
OPENEYE_Name	2-diethoxyphosphorylsulfanylethyl(trimethyl)ammonium
SMILES	CCOP(=O)(OCC)SCC[N+](C)(C)C
Canonical_SMILES	CCOP(=O)(SCC[N+](C)(C)C)OCC
InChI	1/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
InChI_3D	1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10,11,12,13,14,15/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:10+1/rA:38nCCCCCCCCCN+OOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;s3s4s5s6;;s7;s8;d11s12s13;s9s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,5,0;-5,3,0;-4,2,0;-4,4,0;-3,3,0;0,1,0;0,5,0;-2,3,0;-4,3,0;1,3,0;0,2,0;0,4,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,4.5,0;1.5,5,0;-5,3.5,0;-5,2.5,0;-5.5,3,0;-4.5,2,0;-3.5,2,0;-4,1.5,0;-3.5,4,0;-4.5,4,0;-4,4.5,0;-3,3.5,0;-3,2.5,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;-2,3.5,0;-2,2.5,0;
Duplicates	DB01057
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01057.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01057.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01057.sdf