CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02908 (3188)

Formula C₇H₁₀O₆P₂

MW 252.1

InChIKey FRLTXWJJMCIUNT-UVPIBXECNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

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 1.42

logP 1.0406

PSA 134.68

MR 53.3822

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.40001

PM7_Total_Energy_ev -3122.00168

PM7_Electronic_Energy_ev -16209.00273

PM7_Dipole_Debye 1.17758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 232.16

PM7_COSMO_Volue_cubic_ang 256.79

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.3599054861634543

OPENEYE_Name [phenyl(phosphono)methyl]phosphonic acid

SMILES c1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)c1ccccc1)O

InChI 1/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12H

InChI_3D 1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(2,3)(4,5)(8,9,10,11,12,13)(14,15)/gE:(1,2)/F:1,2,3,4,5,6,7,10,11,8,12,13,9,14,15/E:(2,3)(4,5)(8,9,11,12)(10,13)(14,15)/rA:25nCCCCCCCOOOOOOPPHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;;;s7d8s10s11;s7d9s12s13;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1,2.7604,0;1,2.7604,0;-1,4.7604,0;-2,3.7604,0;1,4.7604,0;2,3.7604,0;-1,3.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,4.2604,0;-1.433,5.0104,0;-2.25,3.3274,0;1.433,5.0104,0;2.25,3.3274,0;

Duplicates DB02908

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02908.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02908.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02908.sdf

Formula	C₇H₁₀O₆P₂
MW	252.1
InChIKey	FRLTXWJJMCIUNT-UVPIBXECNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
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	1.42
logP	1.0406
PSA	134.68
MR	53.3822
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.40001
PM7_Total_Energy_ev	-3122.00168
PM7_Electronic_Energy_ev	-16209.00273
PM7_Dipole_Debye	1.17758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	232.16
PM7_COSMO_Volue_cubic_ang	256.79
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.3599054861634543
OPENEYE_Name	[phenyl(phosphono)methyl]phosphonic acid
SMILES	c1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)c1ccccc1)O
InChI	1/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12H
InChI_3D	1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(2,3)(4,5)(8,9,10,11,12,13)(14,15)/gE:(1,2)/F:1,2,3,4,5,6,7,10,11,8,12,13,9,14,15/E:(2,3)(4,5)(8,9,11,12)(10,13)(14,15)/rA:25nCCCCCCCOOOOOOPPHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;;;s7d8s10s11;s7d9s12s13;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1,2.7604,0;1,2.7604,0;-1,4.7604,0;-2,3.7604,0;1,4.7604,0;2,3.7604,0;-1,3.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,4.2604,0;-1.433,5.0104,0;-2.25,3.3274,0;1.433,5.0104,0;2.25,3.3274,0;
Duplicates	DB02908
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02908.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02908.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02908.sdf