CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06588 (5932)

Formula C₂₂H₂₀O₄

MW 348.4

InChIKey KQCJZAUNKSGEFM-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 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.4145

PSA 58.92

MR 100.105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.37155

PM7_Total_Energy_ev -4152.51218

PM7_Electronic_Energy_ev -33027.83264

PM7_Dipole_Debye 3.00432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 350.89

PM7_COSMO_Volue_cubic_ang 414.7

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.2662135833523895

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

SMILES c1cc(ccc1C2c3ccc(cc3OCC2c4ccc(cc4)O)O)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1[C@@H](COc2c1ccc(c2)O)c1ccc(cc1)O

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

InChI_3D 1S/C22H20O4/c1-25-18-9-4-15(5-10-18)22-19-11-8-17(24)12-21(19)26-13-20(22)14-2-6-16(23)7-3-14/h2-12,20,22-24H,13H2,1H3/t20-,22-/m0/s1

AuxInfo 1/0/N:22,3,4,1,2,8,9,10,6,7,5,11,19,13,12,16,18,17,14,21,15,20,24,25,26,23/E:(2,3)(4,5)(6,7)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s11d14;s8d9;s6d7;s10d11;;s12s14;s13s19s20;;s15s19;s16;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s22;s22;s22;s24;s25;/rC:3.3755,-2.785,0;4.7081,-1.674,0;5.5416,1.2364,0;5.8391,-.4729,0;.868,-.4978,0;4.0191,-3.5571,0;5.3518,-2.4461,0;6.5319,1.4088,0;6.8294,-.3005,0;;.868,1.5138,0;3.7232,-1.8474,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;7.1808,.6412,0;5.0106,-3.3915,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.3059,-5.0982,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;5.6509,-4.1596,0;2.8827,-2.8695,0;4.8799,-1.2044,0;5.2205,1.6197,0;5.6663,-.9421,0;.8677,-.9978,0;3.8452,-4.0258,0;5.8442,-2.3594,0;6.7025,1.8788,0;7.1488,-.6852,0;-.4327,-.2506,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.8366,-4.9257,0;5.7752,-5.2707,0;5.1334,-5.5675,0;8.338,1.2821,0;-1.2998,1.2518,0;

Duplicates DB06588

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06588.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06588.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06588.sdf

Formula	C₂₂H₂₀O₄
MW	348.4
InChIKey	KQCJZAUNKSGEFM-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	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.4145
PSA	58.92
MR	100.105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.37155
PM7_Total_Energy_ev	-4152.51218
PM7_Electronic_Energy_ev	-33027.83264
PM7_Dipole_Debye	3.00432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	350.89
PM7_COSMO_Volue_cubic_ang	414.7
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.2662135833523895
OPENEYE_Name	(3~{R},4~{S})-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)chroman-7-ol
SMILES	c1cc(ccc1C2c3ccc(cc3OCC2c4ccc(cc4)O)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1[C@@H](COc2c1ccc(c2)O)c1ccc(cc1)O
InChI	1/C22H20O4/c1-25-18-9-4-15(5-10-18)22-19-11-8-17(24)12-21(19)26-13-20(22)14-2-6-16(23)7-3-14/h2-12,20,22-24H,13H2,1H3
InChI_3D	1S/C22H20O4/c1-25-18-9-4-15(5-10-18)22-19-11-8-17(24)12-21(19)26-13-20(22)14-2-6-16(23)7-3-14/h2-12,20,22-24H,13H2,1H3/t20-,22-/m0/s1
AuxInfo	1/0/N:22,3,4,1,2,8,9,10,6,7,5,11,19,13,12,16,18,17,14,21,15,20,24,25,26,23/E:(2,3)(4,5)(6,7)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s11d14;s8d9;s6d7;s10d11;;s12s14;s13s19s20;;s15s19;s16;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s22;s22;s22;s24;s25;/rC:3.3755,-2.785,0;4.7081,-1.674,0;5.5416,1.2364,0;5.8391,-.4729,0;.868,-.4978,0;4.0191,-3.5571,0;5.3518,-2.4461,0;6.5319,1.4088,0;6.8294,-.3005,0;;.868,1.5138,0;3.7232,-1.8474,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;7.1808,.6412,0;5.0106,-3.3915,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.3059,-5.0982,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;5.6509,-4.1596,0;2.8827,-2.8695,0;4.8799,-1.2044,0;5.2205,1.6197,0;5.6663,-.9421,0;.8677,-.9978,0;3.8452,-4.0258,0;5.8442,-2.3594,0;6.7025,1.8788,0;7.1488,-.6852,0;-.4327,-.2506,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.8366,-4.9257,0;5.7752,-5.2707,0;5.1334,-5.5675,0;8.338,1.2821,0;-1.2998,1.2518,0;
Duplicates	DB06588
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06588.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06588.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06588.sdf