CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09139_m1 (8774)

Formula CH₆O₇P₂

MW 192

InChIKey HJZKOAYDRQLPME-MCWIXGSSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP -1.3823

PSA 154.91

MR 30.057

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.20633

PM7_Total_Energy_ev -2626.34136

PM7_Electronic_Energy_ev -10183.57752

PM7_Dipole_Debye 2.63661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 170.63

PM7_COSMO_Volue_cubic_ang 172.86

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 9.443

PM7_Global_Hardness_ev 4.7215

PM7_Global_Softness_ev 0.2117970983797522

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.180375

PM7_Electrophilicity_ev 2.6279087419252356

OPENEYE_Name [hydroxy(phosphono)methyl]phosphonic acid

SMILES C(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OC(P(=O)(O)O)P(=O)(O)O

InChI 1/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)/f/h3-4,6-7H

InChI_3D 1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)

AuxInfo 1/1/N:1,4,2,5,6,3,7,8,9,10/E:(3,4,5,6,7,8)(9,10)/gE:(1,2)/F:1,4,5,6,2,7,8,3,9,10/E:(3,4,6,7)(5,8)(9,10)/rA:16nCOOOOOOOPPHHHHHH/rB:;;s1;;;;;s1d2s5s6;s1d3s7s8;s1;s4;s5;s6;s7;s8;/rC:;1,-1,0;-1,1,0;1,0,0;-1,-1,0;0,-2,0;1,1,0;0,2,0;0,-1,0;0,1,0;-.5,0,0;1.25,.433,0;-1.25,-1.433,0;.433,-2.25,0;1.25,1.433,0;-.433,2.25,0;

Duplicates DB09139_m1;DB14159

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09139_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09139_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09139_m1.sdf

Formula	CH₆O₇P₂
MW	192
InChIKey	HJZKOAYDRQLPME-MCWIXGSSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	-1.3823
PSA	154.91
MR	30.057
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.20633
PM7_Total_Energy_ev	-2626.34136
PM7_Electronic_Energy_ev	-10183.57752
PM7_Dipole_Debye	2.63661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	170.63
PM7_COSMO_Volue_cubic_ang	172.86
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	9.443
PM7_Global_Hardness_ev	4.7215
PM7_Global_Softness_ev	0.2117970983797522
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.180375
PM7_Electrophilicity_ev	2.6279087419252356
OPENEYE_Name	[hydroxy(phosphono)methyl]phosphonic acid
SMILES	C(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OC(P(=O)(O)O)P(=O)(O)O
InChI	1/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)/f/h3-4,6-7H
InChI_3D	1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)
AuxInfo	1/1/N:1,4,2,5,6,3,7,8,9,10/E:(3,4,5,6,7,8)(9,10)/gE:(1,2)/F:1,4,5,6,2,7,8,3,9,10/E:(3,4,6,7)(5,8)(9,10)/rA:16nCOOOOOOOPPHHHHHH/rB:;;s1;;;;;s1d2s5s6;s1d3s7s8;s1;s4;s5;s6;s7;s8;/rC:;1,-1,0;-1,1,0;1,0,0;-1,-1,0;0,-2,0;1,1,0;0,2,0;0,-1,0;0,1,0;-.5,0,0;1.25,.433,0;-1.25,-1.433,0;.433,-2.25,0;1.25,1.433,0;-.433,2.25,0;
Duplicates	DB09139_m1;DB14159
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09139_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09139_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09139_m1.sdf