CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04824 (5155)

Formula C₂₀H₁₄O₄

MW 318.33

InChIKey KJFMBFZCATUALV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.5601

PSA 66.76

MR 88.6695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.07962

PM7_Total_Energy_ev -3825.63616

PM7_Electronic_Energy_ev -28278.70253

PM7_Dipole_Debye 4.55146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 316.95

PM7_COSMO_Volue_cubic_ang 365.27

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 3.068640042223786

OPENEYE_Name 3,3-bis(4-hydroxyphenyl)isobenzofuran-1-one

SMILES c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O

InChI 1/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

InChI_3D 1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,17,18,13,16,19,20,23,24,21,22/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;s5d6;s7d8;d4s13;s9d10;s11d12;s13;s14s15s16;d19;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.9873,3.0173,0;2.5724,3.7228,0;4.2064,3.1919,0;5.0739,1.6893,0;.5785,3.9356,0;2.1636,4.6412,0;5.0769,3.6945,0;5.9445,2.1919,0;1.736,-.0013,0;1.9822,2.9156,0;4.2093,2.1918,0;1.736,1.0058,0;1.1646,4.7522,0;5.9504,3.1971,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;.758,5.6658,0;6.8164,3.6971,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;.694,2.6124,0;3.0696,3.6698,0;3.773,3.4412,0;5.0732,1.1893,0;.0811,3.9865,0;2.4587,5.0448,0;5.0754,4.1945,0;6.3767,1.9407,0;.2607,5.7181,0;6.8164,4.1971,0;

Duplicates DB04824

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04824.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04824.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04824.sdf

Formula	C₂₀H₁₄O₄
MW	318.33
InChIKey	KJFMBFZCATUALV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.5601
PSA	66.76
MR	88.6695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.07962
PM7_Total_Energy_ev	-3825.63616
PM7_Electronic_Energy_ev	-28278.70253
PM7_Dipole_Debye	4.55146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	316.95
PM7_COSMO_Volue_cubic_ang	365.27
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	3.068640042223786
OPENEYE_Name	3,3-bis(4-hydroxyphenyl)isobenzofuran-1-one
SMILES	c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O
InChI	1/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
InChI_3D	1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,17,18,13,16,19,20,23,24,21,22/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;s5d6;s7d8;d4s13;s9d10;s11d12;s13;s14s15s16;d19;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.9873,3.0173,0;2.5724,3.7228,0;4.2064,3.1919,0;5.0739,1.6893,0;.5785,3.9356,0;2.1636,4.6412,0;5.0769,3.6945,0;5.9445,2.1919,0;1.736,-.0013,0;1.9822,2.9156,0;4.2093,2.1918,0;1.736,1.0058,0;1.1646,4.7522,0;5.9504,3.1971,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;.758,5.6658,0;6.8164,3.6971,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;.694,2.6124,0;3.0696,3.6698,0;3.773,3.4412,0;5.0732,1.1893,0;.0811,3.9865,0;2.4587,5.0448,0;5.0754,4.1945,0;6.3767,1.9407,0;.2607,5.7181,0;6.8164,4.1971,0;
Duplicates	DB04824
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04824.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04824.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04824.sdf