CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01003 (1177)

Formula C₂₃H₁₆O₁₁

MW 468.37

InChIKey IMZMKUWMOSJXDT-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.56

logP 2.1145

PSA 173.71

MR 115.725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.17849

PM7_Total_Energy_ev -6286.9717

PM7_Electronic_Energy_ev -56589.6872

PM7_Dipole_Debye 3.71578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 360.28

PM7_COSMO_Volue_cubic_ang 503.47

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.6933072289156628

OPENEYE_Name 5-[3-(2-carboxy-4-oxo-chromen-5-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid

SMILES c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)O)O)c(=O)cc(o2)C(=O)O

Canonical_SMILES OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O

InChI 1/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

AuxInfo 1/1/N:1,2,5,6,3,4,13,14,21,22,23,15,16,11,12,9,10,17,18,7,8,19,20,32,24,25,26,30,27,31,33,34,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28,29,30)(31,32)(33,34)/gE:(1,2)/F:1,2,5,6,3,4,13,14,21,22,23,15,16,11,12,9,10,17,18,7,8,19,20,32,24,25,30,26,31,27,33,34,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(27,29)(28,30)(31,32)(33,34)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;s7s13;s8s14;d13;d14;s17;s18;;;s21s22;d15;d16;d19;d20;s9s17;s10s18;s19;s20;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s22;s22;s23;s30;s31;s32;/rC:0,1.0057,0;-1.7302,-5.9995,0;.868,1.5138,0;-2.5982,-6.5076,0;;-1.7302,-4.9938,0;1.736,-.0012,0;-3.4662,-4.9926,0;1.7374,1.0057,0;-3.4676,-5.9995,0;.868,-.4978,0;-2.5982,-4.496,0;3.4761,-.0036,0;-5.2063,-4.9902,0;2.6026,-.5032,0;-4.3328,-4.4906,0;3.4774,1.0034,0;-5.2076,-5.9972,0;4.3446,1.5014,0;-6.0748,-6.4952,0;.0012,-1.9973,0;-1.7314,-2.9964,0;-.8651,-2.4969,0;2.5998,-1.5032,0;-4.33,-3.4906,0;5.2094,.9994,0;-6.9396,-5.9931,0;2.6052,1.5109,0;-4.3354,-6.5047,0;4.3469,2.5014,0;-6.0771,-7.4952,0;-1.3646,-1.6306,0;.8675,-1.4978,0;-2.5977,-3.496,0;-.4338,1.2544,0;-1.2964,-6.2482,0;.8678,2.0138,0;-2.598,-7.0076,0;-.4327,-.2506,0;-1.2975,-4.7432,0;3.9084,-.2548,0;-5.6386,-4.739,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;-.6153,-2.93,0;4.7805,2.7504,0;-6.5107,-7.7442,0;-1.1144,-1.1977,0;

Duplicates DB01003

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01003.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01003.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01003.sdf

Formula	C₂₃H₁₆O₁₁
MW	468.37
InChIKey	IMZMKUWMOSJXDT-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.56
logP	2.1145
PSA	173.71
MR	115.725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.17849
PM7_Total_Energy_ev	-6286.9717
PM7_Electronic_Energy_ev	-56589.6872
PM7_Dipole_Debye	3.71578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	360.28
PM7_COSMO_Volue_cubic_ang	503.47
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.6933072289156628
OPENEYE_Name	5-[3-(2-carboxy-4-oxo-chromen-5-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid
SMILES	c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)O)O)c(=O)cc(o2)C(=O)O
Canonical_SMILES	OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O
InChI	1/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
AuxInfo	1/1/N:1,2,5,6,3,4,13,14,21,22,23,15,16,11,12,9,10,17,18,7,8,19,20,32,24,25,26,30,27,31,33,34,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28,29,30)(31,32)(33,34)/gE:(1,2)/F:1,2,5,6,3,4,13,14,21,22,23,15,16,11,12,9,10,17,18,7,8,19,20,32,24,25,30,26,31,27,33,34,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(27,29)(28,30)(31,32)(33,34)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;s7s13;s8s14;d13;d14;s17;s18;;;s21s22;d15;d16;d19;d20;s9s17;s10s18;s19;s20;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s22;s22;s23;s30;s31;s32;/rC:0,1.0057,0;-1.7302,-5.9995,0;.868,1.5138,0;-2.5982,-6.5076,0;;-1.7302,-4.9938,0;1.736,-.0012,0;-3.4662,-4.9926,0;1.7374,1.0057,0;-3.4676,-5.9995,0;.868,-.4978,0;-2.5982,-4.496,0;3.4761,-.0036,0;-5.2063,-4.9902,0;2.6026,-.5032,0;-4.3328,-4.4906,0;3.4774,1.0034,0;-5.2076,-5.9972,0;4.3446,1.5014,0;-6.0748,-6.4952,0;.0012,-1.9973,0;-1.7314,-2.9964,0;-.8651,-2.4969,0;2.5998,-1.5032,0;-4.33,-3.4906,0;5.2094,.9994,0;-6.9396,-5.9931,0;2.6052,1.5109,0;-4.3354,-6.5047,0;4.3469,2.5014,0;-6.0771,-7.4952,0;-1.3646,-1.6306,0;.8675,-1.4978,0;-2.5977,-3.496,0;-.4338,1.2544,0;-1.2964,-6.2482,0;.8678,2.0138,0;-2.598,-7.0076,0;-.4327,-.2506,0;-1.2975,-4.7432,0;3.9084,-.2548,0;-5.6386,-4.739,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;-.6153,-2.93,0;4.7805,2.7504,0;-6.5107,-7.7442,0;-1.1144,-1.1977,0;
Duplicates	DB01003
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01003.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01003.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01003.sdf