CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09138_m1 (8773)

Formula CH₂O₆P₂

MW 171.97

InChIKey MBKDYNNUVRNNRF-YKEPXRAZNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP -0.7007

PSA 134.68

MR 28.8952

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.43775

PM7_Total_Energy_ev -2262.23829

PM7_Electronic_Energy_ev -7223.75982

PM7_Dipole_Debye 2.22584

PM7_Point_Group C2v

PM7_HOMO_Energy_ev 7.374

PM7_LUMO_Energy_ev 16.915

PM7_COSMO_Area_square_ang 161.88

PM7_COSMO_Volue_cubic_ang 155.08

PM7_Electron_Affinity_ev -16.915

PM7_Ionization_Energy_ev -7.374

PM7_Energy_Gap_ev 9.541

PM7_Global_Hardness_ev 4.7705

PM7_Global_Softness_ev 0.2096216329525207

PM7_Chemical_Potential_ev 12.1445

PM7_Electronigativity_ev -12.1445

PM7_Back_Donation_Energy_ev -1.192625

PM7_Electrophilicity_ev 15.45842996017189

OPENEYE_Name dioxido-oxo-(phosphonatomethyl)-$l^{5}-phosphane

SMILES C(P(=O)([O-])[O-])P(=O)([O-])[O-]

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

InChI 1/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/p-4/fCH2O6P2/q-4

InChI_3D 1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9/E:(2,3,4,5,6,7)(8,9)/gE:(1,2)/F:m/E:m/rA:11nCO-O-O-O-OOPPHH/rB:;;;;;;s1s2s3d6;s1s4s5d7;s1;s1;/rC:;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,0,0;-2,0,0;1,0,0;-1,0,0;0,-.5,0;0,.5,0;

Duplicates DB09138_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09138_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09138_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09138_m1.sdf

Formula	CH₂O₆P₂
MW	171.97
InChIKey	MBKDYNNUVRNNRF-YKEPXRAZNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	-0.7007
PSA	134.68
MR	28.8952
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.43775
PM7_Total_Energy_ev	-2262.23829
PM7_Electronic_Energy_ev	-7223.75982
PM7_Dipole_Debye	2.22584
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	7.374
PM7_LUMO_Energy_ev	16.915
PM7_COSMO_Area_square_ang	161.88
PM7_COSMO_Volue_cubic_ang	155.08
PM7_Electron_Affinity_ev	-16.915
PM7_Ionization_Energy_ev	-7.374
PM7_Energy_Gap_ev	9.541
PM7_Global_Hardness_ev	4.7705
PM7_Global_Softness_ev	0.2096216329525207
PM7_Chemical_Potential_ev	12.1445
PM7_Electronigativity_ev	-12.1445
PM7_Back_Donation_Energy_ev	-1.192625
PM7_Electrophilicity_ev	15.45842996017189
OPENEYE_Name	dioxido-oxo-(phosphonatomethyl)-$l^{5}-phosphane
SMILES	C(P(=O)([O-])[O-])P(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(CP(=O)(O)O)O
InChI	1/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/p-4/fCH2O6P2/q-4
InChI_3D	1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9/E:(2,3,4,5,6,7)(8,9)/gE:(1,2)/F:m/E:m/rA:11nCO-O-O-O-OOPPHH/rB:;;;;;;s1s2s3d6;s1s4s5d7;s1;s1;/rC:;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,0,0;-2,0,0;1,0,0;-1,0,0;0,-.5,0;0,.5,0;
Duplicates	DB09138_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09138_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09138_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09138_m1.sdf