CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13333 (11072)

Formula C₁₉H₁₆O₅

MW 324.33

InChIKey ZVXBAHLOGZCFTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.4019

PSA 65.74

MR 90.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.36517

PM7_Total_Energy_ev -4025.03447

PM7_Electronic_Energy_ev -27548.4818

PM7_Dipole_Debye 7.08684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 353

PM7_COSMO_Volue_cubic_ang 373.75

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 3.176176834969612

OPENEYE_Name ethyl 2-(4-oxo-2-phenyl-chromen-7-yl)oxyacetate

SMILES c1ccc(cc1)c2cc(=O)c3ccc(cc3o2)OCC(=O)OCC

Canonical_SMILES CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1

InChI 1/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

InChI_3D 1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

AuxInfo 1/0/N:17,19,1,2,3,4,5,7,6,8,13,18,9,12,10,15,14,11,16,20,21,24,23,22/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s13;;;s16;s17;d15;d16;s11s14;s12s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s19;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8735,3.5031,0;-3.4701,2.9953,0;-.8705,2.5031,0;-2.6056,3.4979,0;2.5999,-1.5032,0;-.009,4.0057,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.741,4.0005,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.7214,3.4276,0;-3.2188,2.563,0;-3.9023,2.744,0;-1.3705,2.5016,0;-.3705,2.5046,0;-2.3543,3.0656,0;-2.8569,3.9302,0;

Duplicates DB13333

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13333.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13333.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13333.sdf

Formula	C₁₉H₁₆O₅
MW	324.33
InChIKey	ZVXBAHLOGZCFTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.4019
PSA	65.74
MR	90.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.36517
PM7_Total_Energy_ev	-4025.03447
PM7_Electronic_Energy_ev	-27548.4818
PM7_Dipole_Debye	7.08684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	353
PM7_COSMO_Volue_cubic_ang	373.75
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	3.176176834969612
OPENEYE_Name	ethyl 2-(4-oxo-2-phenyl-chromen-7-yl)oxyacetate
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(cc3o2)OCC(=O)OCC
Canonical_SMILES	CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1
InChI	1/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChI_3D	1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
AuxInfo	1/0/N:17,19,1,2,3,4,5,7,6,8,13,18,9,12,10,15,14,11,16,20,21,24,23,22/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s13;;;s16;s17;d15;d16;s11s14;s12s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s19;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8735,3.5031,0;-3.4701,2.9953,0;-.8705,2.5031,0;-2.6056,3.4979,0;2.5999,-1.5032,0;-.009,4.0057,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.741,4.0005,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.7214,3.4276,0;-3.2188,2.563,0;-3.9023,2.744,0;-1.3705,2.5016,0;-.3705,2.5046,0;-2.3543,3.0656,0;-2.8569,3.9302,0;
Duplicates	DB13333
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13333.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13333.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13333.sdf