CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38947 (12560)

Formula H₄O₅P₂S₂

MW 210.1

InChIKey CIFZCCWGXMYJEU-YDJAZSGFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2

logP 0.7224

PSA 173.95

MR 38.9822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.58579

PM7_Total_Energy_ev -2241.21737

PM7_Electronic_Energy_ev -8299.04364

PM7_Dipole_Debye 1.79919

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 183.09

PM7_COSMO_Volue_cubic_ang 186.15

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 6.965

PM7_Global_Hardness_ev 3.4825

PM7_Global_Softness_ev 0.2871500358937545

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -0.870625

PM7_Electrophilicity_ev 4.024656173725772

OPENEYE_Name dihydroxyphosphinothioyloxy-dihydroxy-thioxo-$l^{5}-phosphane

SMILES OP(=S)(O)OP(=S)(O)O

Canonical_SMILES OP(=S)(OP(=S)(O)O)O

InChI 1/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)/f/h1-4H

InChI_3D 1S/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4)(6,7)(8,9)/gE:(1,2)/F:m/E:m/rA:13nOOOOOPPSSHHHH/rB:;;;;s1s2s5;s3s4s5;d6;d7;s1;s2;s3;s4;/rC:;1,1,0;2,-2,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;2,0,0;0,-2,0;-.25,-.433,0;.567,1.25,0;2.25,-1.567,0;1.433,-3.25,0;

Duplicates ChEBI38947

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38947.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38947.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38947.sdf

Formula	H₄O₅P₂S₂
MW	210.1
InChIKey	CIFZCCWGXMYJEU-YDJAZSGFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2
logP	0.7224
PSA	173.95
MR	38.9822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.58579
PM7_Total_Energy_ev	-2241.21737
PM7_Electronic_Energy_ev	-8299.04364
PM7_Dipole_Debye	1.79919
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	183.09
PM7_COSMO_Volue_cubic_ang	186.15
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	6.965
PM7_Global_Hardness_ev	3.4825
PM7_Global_Softness_ev	0.2871500358937545
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-0.870625
PM7_Electrophilicity_ev	4.024656173725772
OPENEYE_Name	dihydroxyphosphinothioyloxy-dihydroxy-thioxo-$l^{5}-phosphane
SMILES	OP(=S)(O)OP(=S)(O)O
Canonical_SMILES	OP(=S)(OP(=S)(O)O)O
InChI	1/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)/f/h1-4H
InChI_3D	1S/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4)(6,7)(8,9)/gE:(1,2)/F:m/E:m/rA:13nOOOOOPPSSHHHH/rB:;;;;s1s2s5;s3s4s5;d6;d7;s1;s2;s3;s4;/rC:;1,1,0;2,-2,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;2,0,0;0,-2,0;-.25,-.433,0;.567,1.25,0;2.25,-1.567,0;1.433,-3.25,0;
Duplicates	ChEBI38947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38947.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38947.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38947.sdf