CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17264 (13416)

Formula C₂₄H₂₄O₆

MW 408.45

InChIKey JFVVPUGGRUGRBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.4371

PSA 88.38

MR 113.586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.33533

PM7_Total_Energy_ev -5042.50126

PM7_Electronic_Energy_ev -43327.34613

PM7_Dipole_Debye 2.3621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 396.42

PM7_COSMO_Volue_cubic_ang 469.95

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.119248455200824

OPENEYE_Name (3~{R},4~{S})-3-(4-hydroxy-3,5-dimethoxy-phenyl)-4-(4-hydroxyphenyl)-8-methyl-chroman-7-ol

SMILES c1cc(ccc1C2c3ccc(c(c3OCC2c4cc(c(c(c4)OC)O)OC)C)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)[C@@H]1COc2c([C@@H]1c1ccc(cc1)O)ccc(c2C)O

InChI 1/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3

InChI_3D 1S/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3/t18-,22-/m0/s1

AuxInfo 1/0/N:22,23,24,1,2,4,5,3,6,7,8,19,12,9,11,14,10,21,15,16,17,20,18,13,26,27,28,29,30,25/E:(2,3)(4,5)(6,7)(10,11)(20,21)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;d7s8;;d10s12;s4d5;s6d12;s7;d8;d16s17;;s9s10;s11s19s20;s12;;;s13s19;s14;s15;s18;s16s23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;/rC:4.7081,-1.674,0;3.3755,-2.785,0;.868,-.4978,0;5.3518,-2.4461,0;4.0191,-3.5571,0;;5.5416,1.2364,0;5.8391,-.4729,0;3.7232,-1.8474,0;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;5.0105,-3.3915,0;0,1.0057,0;6.5319,1.4088,0;6.8294,-.3005,0;7.1808,.6412,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;6.2299,3.1143,0;8.4539,-.9013,0;2.6052,1.5109,0;5.6509,-4.1596,0;-.8675,1.5031,0;8.166,.8127,0;6.8732,2.3487,0;7.4682,-1.0699,0;4.8799,-1.2044,0;2.8827,-2.8695,0;.8677,-.9978,0;5.8442,-2.3594,0;3.8452,-4.0258,0;-.4327,-.2506,0;5.2205,1.6197,0;5.6663,-.9421,0;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;6.6126,3.436,0;5.8471,2.7926,0;5.9082,3.4971,0;8.3696,-.4085,0;8.9467,-.817,0;8.5382,-1.3942,0;6.1436,-4.0744,0;-1.2998,1.2518,0;8.338,1.2821,0;

Duplicates DB17264

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17264.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17264.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17264.sdf

Formula	C₂₄H₂₄O₆
MW	408.45
InChIKey	JFVVPUGGRUGRBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.4371
PSA	88.38
MR	113.586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.33533
PM7_Total_Energy_ev	-5042.50126
PM7_Electronic_Energy_ev	-43327.34613
PM7_Dipole_Debye	2.3621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	396.42
PM7_COSMO_Volue_cubic_ang	469.95
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.119248455200824
OPENEYE_Name	(3~{R},4~{S})-3-(4-hydroxy-3,5-dimethoxy-phenyl)-4-(4-hydroxyphenyl)-8-methyl-chroman-7-ol
SMILES	c1cc(ccc1C2c3ccc(c(c3OCC2c4cc(c(c(c4)OC)O)OC)C)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@@H]1COc2c([C@@H]1c1ccc(cc1)O)ccc(c2C)O
InChI	1/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3
InChI_3D	1S/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3/t18-,22-/m0/s1
AuxInfo	1/0/N:22,23,24,1,2,4,5,3,6,7,8,19,12,9,11,14,10,21,15,16,17,20,18,13,26,27,28,29,30,25/E:(2,3)(4,5)(6,7)(10,11)(20,21)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;d7s8;;d10s12;s4d5;s6d12;s7;d8;d16s17;;s9s10;s11s19s20;s12;;;s13s19;s14;s15;s18;s16s23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;/rC:4.7081,-1.674,0;3.3755,-2.785,0;.868,-.4978,0;5.3518,-2.4461,0;4.0191,-3.5571,0;;5.5416,1.2364,0;5.8391,-.4729,0;3.7232,-1.8474,0;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;5.0105,-3.3915,0;0,1.0057,0;6.5319,1.4088,0;6.8294,-.3005,0;7.1808,.6412,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;6.2299,3.1143,0;8.4539,-.9013,0;2.6052,1.5109,0;5.6509,-4.1596,0;-.8675,1.5031,0;8.166,.8127,0;6.8732,2.3487,0;7.4682,-1.0699,0;4.8799,-1.2044,0;2.8827,-2.8695,0;.8677,-.9978,0;5.8442,-2.3594,0;3.8452,-4.0258,0;-.4327,-.2506,0;5.2205,1.6197,0;5.6663,-.9421,0;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;6.6126,3.436,0;5.8471,2.7926,0;5.9082,3.4971,0;8.3696,-.4085,0;8.9467,-.817,0;8.5382,-1.3942,0;6.1436,-4.0744,0;-1.2998,1.2518,0;8.338,1.2821,0;
Duplicates	DB17264
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17264.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17264.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17264.sdf