CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06313 (5786)

Formula C₂₀H₂₁O₁₀P

MW 452.35

InChIKey MYDHDVLPMRNDAZ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.4781

PSA 143.7

MR 109.695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.60503

PM7_Total_Energy_ev -5868.79751

PM7_Electronic_Energy_ev -47620.04358

PM7_Dipole_Debye 2.20147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 407.19

PM7_COSMO_Volue_cubic_ang 490.31

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.28046683319456

OPENEYE_Name [6-methoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)benzofuran-7-yl] dihydrogen phosphate

SMILES c1cc(c(c2c1c(c(o2)C)C(=O)c3cc(c(c(c3)OC)OC)OC)OP(=O)(O)O)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1c(C)oc2c1ccc(c2OP(=O)(O)O)OC

InChI 1/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,4,14,6,5,9,10,11,7,15,8,13,12,21,22,24,25,26,27,28,29,23,30,31/E:(3,4)(8,9)(14,15)(22,23,24)(26,27)/F:16,17,18,19,20,1,2,3,4,14,6,5,9,10,11,7,15,8,13,12,21,24,25,22,26,27,28,29,23,30,31/E:(3,4)(8,9)(14,15)(22,23)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s5;d5;s2;s3;d4;s8d9;d10s11;d7;s6s7;s14;;;;;d15;;s8s14;;;s9s17;s10s18;s11s19;s13s20;s12;d22s24s25s30;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:.868,-.4978,0;;1.5878,-2.5092,0;2.8771,-3.6702,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.9151,-3.2562,0;2.2044,-4.4172,0;.868,1.5138,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;4.2858,.5024,0;-1.732,1.0007,0;-.3686,-2.0933,0;1.8492,-6.1124,0;-.4273,-4.7491,0;4.2126,-2.1848,0;2.234,2.8978,0;2.6938,1.3169,0;2.6001,4.2638,0;1.234,4.6298,0;-.8675,1.5032,0;-.0624,-3.0453,0;2.5162,-5.3673,0;.5509,-4.9571,0;.868,3.2638,0;1.734,3.7638,0;.8677,-.9978,0;-.4327,-.2506,0;1.434,-2.0334,0;3.3663,-3.7735,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;.1074,-1.9403,0;-.8445,-2.2464,0;-.5216,-1.6173,0;2.2218,-6.4459,0;1.4767,-5.7789,0;1.5157,-6.4849,0;-.3233,-4.26,0;-.5312,-5.2382,0;-.9163,-4.6451,0;3.0331,4.0138,0;.734,4.6298,0;

Duplicates DB06313

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06313.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06313.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06313.sdf

Formula	C₂₀H₂₁O₁₀P
MW	452.35
InChIKey	MYDHDVLPMRNDAZ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.4781
PSA	143.7
MR	109.695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.60503
PM7_Total_Energy_ev	-5868.79751
PM7_Electronic_Energy_ev	-47620.04358
PM7_Dipole_Debye	2.20147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	407.19
PM7_COSMO_Volue_cubic_ang	490.31
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.28046683319456
OPENEYE_Name	[6-methoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)benzofuran-7-yl] dihydrogen phosphate
SMILES	c1cc(c(c2c1c(c(o2)C)C(=O)c3cc(c(c(c3)OC)OC)OC)OP(=O)(O)O)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1c(C)oc2c1ccc(c2OP(=O)(O)O)OC
InChI	1/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,4,14,6,5,9,10,11,7,15,8,13,12,21,22,24,25,26,27,28,29,23,30,31/E:(3,4)(8,9)(14,15)(22,23,24)(26,27)/F:16,17,18,19,20,1,2,3,4,14,6,5,9,10,11,7,15,8,13,12,21,24,25,22,26,27,28,29,23,30,31/E:(3,4)(8,9)(14,15)(22,23)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s5;d5;s2;s3;d4;s8d9;d10s11;d7;s6s7;s14;;;;;d15;;s8s14;;;s9s17;s10s18;s11s19;s13s20;s12;d22s24s25s30;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:.868,-.4978,0;;1.5878,-2.5092,0;2.8771,-3.6702,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.9151,-3.2562,0;2.2044,-4.4172,0;.868,1.5138,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;4.2858,.5024,0;-1.732,1.0007,0;-.3686,-2.0933,0;1.8492,-6.1124,0;-.4273,-4.7491,0;4.2126,-2.1848,0;2.234,2.8978,0;2.6938,1.3169,0;2.6001,4.2638,0;1.234,4.6298,0;-.8675,1.5032,0;-.0624,-3.0453,0;2.5162,-5.3673,0;.5509,-4.9571,0;.868,3.2638,0;1.734,3.7638,0;.8677,-.9978,0;-.4327,-.2506,0;1.434,-2.0334,0;3.3663,-3.7735,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;.1074,-1.9403,0;-.8445,-2.2464,0;-.5216,-1.6173,0;2.2218,-6.4459,0;1.4767,-5.7789,0;1.5157,-6.4849,0;-.3233,-4.26,0;-.5312,-5.2382,0;-.9163,-4.6451,0;3.0331,4.0138,0;.734,4.6298,0;
Duplicates	DB06313
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06313.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06313.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06313.sdf