CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07404 (6844)

Formula C₂₀H₂₀O₇P₂

MW 434.32

InChIKey YXQQNSYZOQHKHD-DQJGQVQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 11

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 1

XLogP3 0

XLogP 5.42

logP 3.5646

PSA 154.91

MR 110.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.33756

PM7_Total_Energy_ev -5148.27293

PM7_Electronic_Energy_ev -40453.87934

PM7_Dipole_Debye 1.56359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 391

PM7_COSMO_Volue_cubic_ang 482.72

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.47074864544531

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

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

Canonical_SMILES OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1

InChI 1/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H

InChI_3D 1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

AuxInfo 1/1/N:1,2,3,5,4,11,6,7,10,8,9,13,12,19,18,14,17,15,16,20,23,21,24,25,22,26,27,28,29/E:(2,3)(7,8)(22,23,24,25,26,27)(28,29)/gE:(1,2)/F:1,2,3,5,4,11,6,7,10,8,9,13,12,19,18,14,17,15,16,20,23,24,25,21,26,27,22,28,29/E:(2,3)(7,8)(22,23,25,26)(24,27)(28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;s5;;;d6s7;s8d12s14;d9s12;s10d13s16;d11s13;s18;s19;;;s20;;;;;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;4.351,4.5231,0;5.2185,4.0256,0;5.5885,2.6606,0;5.5885,2.6606,0;5.716,4.893,0;3.8535,3.6556,0;4.2235,2.2906,0;6.5834,4.3956,0;6.9534,3.0306,0;4.721,3.1581,0;6.086,3.5281,0;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;4.5998,4.9568,0;4.1023,4.0893,0;5.4647,5.3253,0;3.4212,3.4043,0;4.4748,1.8583,0;7.0834,4.397,0;6.9549,2.5306,0;

Duplicates DB07404

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07404.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07404.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07404.sdf

Formula	C₂₀H₂₀O₇P₂
MW	434.32
InChIKey	YXQQNSYZOQHKHD-DQJGQVQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	11
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	1
XLogP3	0
XLogP	5.42
logP	3.5646
PSA	154.91
MR	110.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.33756
PM7_Total_Energy_ev	-5148.27293
PM7_Electronic_Energy_ev	-40453.87934
PM7_Dipole_Debye	1.56359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	391
PM7_COSMO_Volue_cubic_ang	482.72
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.47074864544531
OPENEYE_Name	[1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphono-ethyl]phosphonic acid
SMILES	c1ccc(cc1)c2cccc(c2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1
InChI	1/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H
InChI_3D	1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
AuxInfo	1/1/N:1,2,3,5,4,11,6,7,10,8,9,13,12,19,18,14,17,15,16,20,23,21,24,25,22,26,27,28,29/E:(2,3)(7,8)(22,23,24,25,26,27)(28,29)/gE:(1,2)/F:1,2,3,5,4,11,6,7,10,8,9,13,12,19,18,14,17,15,16,20,23,24,25,21,26,27,22,28,29/E:(2,3)(7,8)(22,23,25,26)(24,27)(28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;s5;;;d6s7;s8d12s14;d9s12;s10d13s16;d11s13;s18;s19;;;s20;;;;;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;4.351,4.5231,0;5.2185,4.0256,0;5.5885,2.6606,0;5.5885,2.6606,0;5.716,4.893,0;3.8535,3.6556,0;4.2235,2.2906,0;6.5834,4.3956,0;6.9534,3.0306,0;4.721,3.1581,0;6.086,3.5281,0;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;4.5998,4.9568,0;4.1023,4.0893,0;5.4647,5.3253,0;3.4212,3.4043,0;4.4748,1.8583,0;7.0834,4.397,0;6.9549,2.5306,0;
Duplicates	DB07404
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07404.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07404.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07404.sdf