CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04160 (4463)

Formula H₄O₇P₂

MW 177.97

InChIKey XPPKVPWEQAFLFU-DLYQCVMXNA-N

Entry_Date 2023-09-01

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 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.8116

PSA 143.91

MR 25.1732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.24065

PM7_Total_Energy_ev -2478.09545

PM7_Electronic_Energy_ev -8743.10719

PM7_Dipole_Debye 1.99977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 154.46

PM7_COSMO_Volue_cubic_ang 147.16

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.7285

PM7_Electronigativity_ev 5.7285

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 4.108640572179792

OPENEYE_Name phosphono dihydrogen phosphate

SMILES O=P(O)(O)OP(=O)(O)O

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

InChI 1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H

InChI_3D 1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:3,4,1,5,6,2,7,8,9/E:(1,2,4,5)(3,6)(8,9)/rA:13nOOOOOOOPPHHHH/rB:;;;;;;d1s3s4s7;d2s5s6s7;s3;s4;s5;s6;/rC:;4,0,0;1,1,0;1,-1,0;3,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;.567,1.25,0;1.433,-1.25,0;3.433,-1.25,0;2.567,1.25,0;

Duplicates DB04160;DB13995_m10;DB13995_m9

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04160.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04160.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04160.sdf

Formula	H₄O₇P₂
MW	177.97
InChIKey	XPPKVPWEQAFLFU-DLYQCVMXNA-N
Entry_Date	2023-09-01
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	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.8116
PSA	143.91
MR	25.1732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.24065
PM7_Total_Energy_ev	-2478.09545
PM7_Electronic_Energy_ev	-8743.10719
PM7_Dipole_Debye	1.99977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	154.46
PM7_COSMO_Volue_cubic_ang	147.16
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.7285
PM7_Electronigativity_ev	5.7285
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	4.108640572179792
OPENEYE_Name	phosphono dihydrogen phosphate
SMILES	O=P(O)(O)OP(=O)(O)O
Canonical_SMILES	OP(=O)(OP(=O)(O)O)O
InChI	1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H
InChI_3D	1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:3,4,1,5,6,2,7,8,9/E:(1,2,4,5)(3,6)(8,9)/rA:13nOOOOOOOPPHHHH/rB:;;;;;;d1s3s4s7;d2s5s6s7;s3;s4;s5;s6;/rC:;4,0,0;1,1,0;1,-1,0;3,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;.567,1.25,0;1.433,-1.25,0;3.433,-1.25,0;2.567,1.25,0;
Duplicates	DB04160;DB13995_m10;DB13995_m9
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04160.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04160.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04160.sdf