CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07426 (6872)

Formula C₂₀H₂₀O₈P₂

MW 450.32

InChIKey NWIARQRYIRVYCM-DQJGQVQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 3.4009

PSA 164.14

MR 111.787

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.2626

PM7_Total_Energy_ev -5442.88788

PM7_Electronic_Energy_ev -41418.90238

PM7_Dipole_Debye 1.75004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 425.16

PM7_COSMO_Volue_cubic_ang 493.04

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.589908941563013

OPENEYE_Name [1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphono-ethyl]phosphonic acid

SMILES c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(COc1cccc(c1)c1cccc(c1)c1ccccc1)O)O

InChI 1/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H

InChI_3D 1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,15,16,17,18,20,23,21,24,25,22,26,27,28,29,30/E:(2,3)(6,7)(22,23,24,25,26,27)(29,30)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,15,16,17,18,20,23,24,25,21,26,27,22,28,29,30/E:(2,3)(6,7)(22,23,25,26)(24,27)(29,30)/rA:50nCCCCCCCCCCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;s5;;;d6s7;s8d12s14;d9s12;s10d13s16;d11s13;;s19;;;s20;;;;;s18s19;s20d21s24s25;s20d22s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;2.6027,6.5257,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;1.7396,6.0207,0;3.4747,6.0256,0;.8698,3.5143,0;2.6116,4.5206,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;3.4835,5.0205,0;5.2156,5.0256,0;6.0802,5.5281,0;7.4472,5.166,0;7.4472,5.166,0;5.5776,6.3927,0;5.7181,4.161,0;7.0852,3.7989,0;6.4422,6.8952,0;7.8093,6.5331,0;4.351,4.5231,0;6.5827,4.6635,0;6.9447,6.0306,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;2.6005,7.0257,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3058,6.2694,0;3.9062,6.2782,0;1.3024,3.2636,0;2.6115,4.0206,0;5.4668,4.5933,0;4.9643,5.4579,0;5.0776,6.3912,0;5.7195,3.661,0;7.5852,3.8004,0;6.691,7.3289,0;8.243,6.2844,0;

Duplicates DB07426

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07426.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07426.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07426.sdf

Formula	C₂₀H₂₀O₈P₂
MW	450.32
InChIKey	NWIARQRYIRVYCM-DQJGQVQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	3.4009
PSA	164.14
MR	111.787
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.2626
PM7_Total_Energy_ev	-5442.88788
PM7_Electronic_Energy_ev	-41418.90238
PM7_Dipole_Debye	1.75004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	425.16
PM7_COSMO_Volue_cubic_ang	493.04
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.589908941563013
OPENEYE_Name	[1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphono-ethyl]phosphonic acid
SMILES	c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(COc1cccc(c1)c1cccc(c1)c1ccccc1)O)O
InChI	1/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H
InChI_3D	1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,15,16,17,18,20,23,21,24,25,22,26,27,28,29,30/E:(2,3)(6,7)(22,23,24,25,26,27)(29,30)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,15,16,17,18,20,23,24,25,21,26,27,22,28,29,30/E:(2,3)(6,7)(22,23,25,26)(24,27)(29,30)/rA:50nCCCCCCCCCCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;s5;;;d6s7;s8d12s14;d9s12;s10d13s16;d11s13;;s19;;;s20;;;;;s18s19;s20d21s24s25;s20d22s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;2.6027,6.5257,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;1.7396,6.0207,0;3.4747,6.0256,0;.8698,3.5143,0;2.6116,4.5206,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;3.4835,5.0205,0;5.2156,5.0256,0;6.0802,5.5281,0;7.4472,5.166,0;7.4472,5.166,0;5.5776,6.3927,0;5.7181,4.161,0;7.0852,3.7989,0;6.4422,6.8952,0;7.8093,6.5331,0;4.351,4.5231,0;6.5827,4.6635,0;6.9447,6.0306,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;2.6005,7.0257,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3058,6.2694,0;3.9062,6.2782,0;1.3024,3.2636,0;2.6115,4.0206,0;5.4668,4.5933,0;4.9643,5.4579,0;5.0776,6.3912,0;5.7195,3.661,0;7.5852,3.8004,0;6.691,7.3289,0;8.243,6.2844,0;
Duplicates	DB07426
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07426.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07426.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07426.sdf