CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02270 (2529)

Formula C₅H₁₄O₆P₂S

MW 264.17

InChIKey UWSFTDFHOGCIEL-BZTMKREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 1.9754

PSA 148.98

MR 55.6374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.94573

PM7_Total_Energy_ev -3108.49847

PM7_Electronic_Energy_ev -15996.65081

PM7_Dipole_Debye 4.2199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 252.11

PM7_COSMO_Volue_cubic_ang 276.31

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 3.68144596069869

OPENEYE_Name isopentylsulfanyl(phosphonooxy)phosphinic acid

SMILES CC(C)CCSP(=O)(O)OP(=O)(O)O

Canonical_SMILES CC(CCS[P@](=O)(OP(=O)(O)O)O)C

InChI 1/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H

InChI_3D 1S/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:28cCCCCCOOOOOOPPSHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;;d6s8s9s11;d7s10s11;s4s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;-3,5,0;0,6,0;-2,6,0;-2,4,0;1,5,0;-1,5,0;-2,5,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-2.433,6.25,0;-1.567,3.75,0;1.25,5.433,0;

Duplicates DB02270

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02270.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02270.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02270.sdf

Formula	C₅H₁₄O₆P₂S
MW	264.17
InChIKey	UWSFTDFHOGCIEL-BZTMKREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	1.9754
PSA	148.98
MR	55.6374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.94573
PM7_Total_Energy_ev	-3108.49847
PM7_Electronic_Energy_ev	-15996.65081
PM7_Dipole_Debye	4.2199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	252.11
PM7_COSMO_Volue_cubic_ang	276.31
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	3.68144596069869
OPENEYE_Name	isopentylsulfanyl(phosphonooxy)phosphinic acid
SMILES	CC(C)CCSP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CC(CCS[P@](=O)(OP(=O)(O)O)O)C
InChI	1/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H
InChI_3D	1S/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:28cCCCCCOOOOOOPPSHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;;d6s8s9s11;d7s10s11;s4s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;-3,5,0;0,6,0;-2,6,0;-2,4,0;1,5,0;-1,5,0;-2,5,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-2.433,6.25,0;-1.567,3.75,0;1.25,5.433,0;
Duplicates	DB02270
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02270.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02270.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02270.sdf