CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00720 (801)

Formula CH₄Cl₂O₆P₂

MW 244.89

InChIKey ACSIXWWBWUQEHA-QHPLZEHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

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 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 0.4307

PSA 134.68

MR 38.5252

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.89346

PM7_Total_Energy_ev -2836.97317

PM7_Electronic_Energy_ev -11618.45246

PM7_Dipole_Debye 2.65298

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 190.45

PM7_COSMO_Volue_cubic_ang 207.66

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 3.1110411512314724

OPENEYE_Name [dichloro(phosphono)methyl]phosphonic acid

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

Canonical_SMILES ClC(P(=O)(O)O)(P(=O)(O)O)Cl

InChI 1/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H

InChI_3D 1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)

AuxInfo 1/1/N:1,10,11,2,4,5,3,6,7,8,9/E:(2,3)(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,10,11,4,5,2,6,7,3,8,9/E:(2,3)(4,5,7,8)(6,9)(10,11)/rA:15nCOOOOOOPPClClHHHH/rB:;;;;;;s1d2s4s5;s1d3s6s7;s1;s1;s4;s5;s6;s7;/rC:;1,1,0;-1,-1,0;1,-1,0;2,0,0;-1,1,0;-2,0,0;1,0,0;-1,0,0;0,-1,0;0,1,0;1.433,-1.25,0;2.25,.433,0;-1.433,1.25,0;-2.25,-.433,0;

Duplicates DB00720

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00720.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00720.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00720.sdf

Formula	CH₄Cl₂O₆P₂
MW	244.89
InChIKey	ACSIXWWBWUQEHA-QHPLZEHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
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	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	0.4307
PSA	134.68
MR	38.5252
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.89346
PM7_Total_Energy_ev	-2836.97317
PM7_Electronic_Energy_ev	-11618.45246
PM7_Dipole_Debye	2.65298
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	190.45
PM7_COSMO_Volue_cubic_ang	207.66
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	3.1110411512314724
OPENEYE_Name	[dichloro(phosphono)methyl]phosphonic acid
SMILES	C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl
Canonical_SMILES	ClC(P(=O)(O)O)(P(=O)(O)O)Cl
InChI	1/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H
InChI_3D	1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)
AuxInfo	1/1/N:1,10,11,2,4,5,3,6,7,8,9/E:(2,3)(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,10,11,4,5,2,6,7,3,8,9/E:(2,3)(4,5,7,8)(6,9)(10,11)/rA:15nCOOOOOOPPClClHHHH/rB:;;;;;;s1d2s4s5;s1d3s6s7;s1;s1;s4;s5;s6;s7;/rC:;1,1,0;-1,-1,0;1,-1,0;2,0,0;-1,1,0;-2,0,0;1,0,0;-1,0,0;0,-1,0;0,1,0;1.433,-1.25,0;2.25,.433,0;-1.433,1.25,0;-2.25,-.433,0;
Duplicates	DB00720
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00720.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00720.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00720.sdf