CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07409 (6852)

Formula C₂₀H₂₀O₇P₂

MW 434.32

InChIKey MPBUFKZCEBTBSK-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 -322.65571

PM7_Total_Energy_ev -5148.25746

PM7_Electronic_Energy_ev -38890.48104

PM7_Dipole_Debye 2.6611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 402.51

PM7_COSMO_Volue_cubic_ang 481.03

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.5701341211564936

OPENEYE_Name [1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphono-ethyl]phosphonic acid

SMILES c1ccc(cc1)c2ccc(cc2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1ccc(cc1)c1ccccc1)O)O

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

AuxInfo 1/1/N:1,2,3,4,12,5,6,7,8,9,10,11,13,19,18,14,15,16,17,20,23,21,24,25,22,26,27,28,29/E:(2,3)(6,7)(9,10)(11,12)(22,23,24,25,26,27)(28,29)/gE:(1,2)/F:1,2,3,4,12,5,6,7,8,9,10,11,13,19,18,14,15,16,17,20,23,24,25,21,26,27,22,28,29/E:(2,3)(6,7)(9,10)(11,12)(22,23,25,26)(24,27)(28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9s14;s10d11;s7d13s16;d12s13;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;-.8697,7.5221,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,6.5221,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.0001,8.026,0;.8698,6.5247,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;.8743,7.5298,0;1.7396,8.0311,0;2.6049,8.5323,0;3.9714,8.1683,0;3.9714,8.1683,0;2.1036,9.3976,0;2.2408,7.1658,0;3.6074,6.8017,0;2.9689,9.8989,0;4.3355,9.5348,0;3.1061,7.667,0;3.4702,9.0336,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,7.7708,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,6.2714,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.0021,8.526,0;1.3024,6.274,0;1.4889,8.4637,0;1.9902,7.5984,0;1.6036,9.3969,0;2.2416,6.6658,0;4.1074,6.8024,0;3.2183,10.3322,0;4.7688,9.2854,0;

Duplicates DB07409

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07409.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07409.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07409.sdf

Formula	C₂₀H₂₀O₇P₂
MW	434.32
InChIKey	MPBUFKZCEBTBSK-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	-322.65571
PM7_Total_Energy_ev	-5148.25746
PM7_Electronic_Energy_ev	-38890.48104
PM7_Dipole_Debye	2.6611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	402.51
PM7_COSMO_Volue_cubic_ang	481.03
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.5701341211564936
OPENEYE_Name	[1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphono-ethyl]phosphonic acid
SMILES	c1ccc(cc1)c2ccc(cc2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1ccc(cc1)c1ccccc1)O)O
InChI	1/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/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)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
AuxInfo	1/1/N:1,2,3,4,12,5,6,7,8,9,10,11,13,19,18,14,15,16,17,20,23,21,24,25,22,26,27,28,29/E:(2,3)(6,7)(9,10)(11,12)(22,23,24,25,26,27)(28,29)/gE:(1,2)/F:1,2,3,4,12,5,6,7,8,9,10,11,13,19,18,14,15,16,17,20,23,24,25,21,26,27,22,28,29/E:(2,3)(6,7)(9,10)(11,12)(22,23,25,26)(24,27)(28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9s14;s10d11;s7d13s16;d12s13;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;-.8697,7.5221,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,6.5221,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.0001,8.026,0;.8698,6.5247,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;.8743,7.5298,0;1.7396,8.0311,0;2.6049,8.5323,0;3.9714,8.1683,0;3.9714,8.1683,0;2.1036,9.3976,0;2.2408,7.1658,0;3.6074,6.8017,0;2.9689,9.8989,0;4.3355,9.5348,0;3.1061,7.667,0;3.4702,9.0336,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,7.7708,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,6.2714,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.0021,8.526,0;1.3024,6.274,0;1.4889,8.4637,0;1.9902,7.5984,0;1.6036,9.3969,0;2.2416,6.6658,0;4.1074,6.8024,0;3.2183,10.3322,0;4.7688,9.2854,0;
Duplicates	DB07409
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07409.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07409.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07409.sdf