CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13062 (10826)

Formula C₂₂H₂₀O₄

MW 348.4

InChIKey QVCAATSEPLQVBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.4199

PSA 69.92

MR 100.602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.516

PM7_Total_Energy_ev -4153.02372

PM7_Electronic_Energy_ev -33238.2949

PM7_Dipole_Debye 1.42889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 346.95

PM7_COSMO_Volue_cubic_ang 414.35

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.3163975725952812

OPENEYE_Name (3~{R},4~{S})-3,4-bis(4-hydroxyphenyl)-8-methyl-chroman-7-ol

SMILES c1cc(ccc1C2c3ccc(c(c3OCC2c4ccc(cc4)O)C)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1COc2c([C@@H]1c1ccc(cc1)O)ccc(c2C)O

InChI 1/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3

InChI_3D 1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3/t19-,21-/m0/s1

AuxInfo 1/0/N:22,3,4,1,2,8,9,6,7,5,10,19,14,12,11,17,16,13,21,18,20,15,25,24,26,23/E:(2,3)(4,5)(6,7)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;s1d2;s3d4;s5;;d13s14;s6d7;s8d9;s10d14;;s11s13;s12s19s20;s14;s15s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s22;s22;s22;s24;s25;s26;/rC:4.7081,-1.674,0;3.3755,-2.785,0;5.5416,1.2364,0;5.8391,-.4729,0;.868,-.4978,0;5.3518,-2.4461,0;4.0191,-3.5571,0;6.5319,1.4088,0;6.8294,-.3005,0;;3.7232,-1.8474,0;5.2002,.2965,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;5.0105,-3.3915,0;7.1808,.6412,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;2.6052,1.5109,0;5.6509,-4.1596,0;8.166,.8127,0;-.8675,1.5031,0;4.8799,-1.2044,0;2.8827,-2.8695,0;5.2205,1.6197,0;5.6663,-.9421,0;.8677,-.9978,0;5.8442,-2.3594,0;3.8452,-4.0258,0;6.7025,1.8788,0;7.1488,-.6852,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.1436,-4.0744,0;8.338,1.2821,0;-1.2998,1.2518,0;

Duplicates DB13062

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13062.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13062.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13062.sdf

Formula	C₂₂H₂₀O₄
MW	348.4
InChIKey	QVCAATSEPLQVBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.4199
PSA	69.92
MR	100.602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.516
PM7_Total_Energy_ev	-4153.02372
PM7_Electronic_Energy_ev	-33238.2949
PM7_Dipole_Debye	1.42889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	346.95
PM7_COSMO_Volue_cubic_ang	414.35
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.3163975725952812
OPENEYE_Name	(3~{R},4~{S})-3,4-bis(4-hydroxyphenyl)-8-methyl-chroman-7-ol
SMILES	c1cc(ccc1C2c3ccc(c(c3OCC2c4ccc(cc4)O)C)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1COc2c([C@@H]1c1ccc(cc1)O)ccc(c2C)O
InChI	1/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3
InChI_3D	1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3/t19-,21-/m0/s1
AuxInfo	1/0/N:22,3,4,1,2,8,9,6,7,5,10,19,14,12,11,17,16,13,21,18,20,15,25,24,26,23/E:(2,3)(4,5)(6,7)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;s1d2;s3d4;s5;;d13s14;s6d7;s8d9;s10d14;;s11s13;s12s19s20;s14;s15s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s22;s22;s22;s24;s25;s26;/rC:4.7081,-1.674,0;3.3755,-2.785,0;5.5416,1.2364,0;5.8391,-.4729,0;.868,-.4978,0;5.3518,-2.4461,0;4.0191,-3.5571,0;6.5319,1.4088,0;6.8294,-.3005,0;;3.7232,-1.8474,0;5.2002,.2965,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;5.0105,-3.3915,0;7.1808,.6412,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;2.6052,1.5109,0;5.6509,-4.1596,0;8.166,.8127,0;-.8675,1.5031,0;4.8799,-1.2044,0;2.8827,-2.8695,0;5.2205,1.6197,0;5.6663,-.9421,0;.8677,-.9978,0;5.8442,-2.3594,0;3.8452,-4.0258,0;6.7025,1.8788,0;7.1488,-.6852,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.1436,-4.0744,0;8.338,1.2821,0;-1.2998,1.2518,0;
Duplicates	DB13062
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13062.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13062.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13062.sdf