CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00179 (100)

Formula C₁₈H₂₂O₄

MW 302.37

InChIKey HCZKYJDFEPMADG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.5664

PSA 80.92

MR 88.022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.76832

PM7_Total_Energy_ev -3689.08256

PM7_Electronic_Energy_ev -28700.22935

PM7_Dipole_Debye 4.7914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 303.07

PM7_COSMO_Volue_cubic_ang 382.84

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.222450035186488

OPENEYE_Name 4-[(2~{S},3~{R})-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol

SMILES c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)O)O)O)O

Canonical_SMILES C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O

InChI 1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

InChI_3D 1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+

AuxInfo 1/0/N:13,14,1,2,3,4,15,16,5,6,17,18,7,8,9,10,11,12,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;7.7965,-3.5114,0;0,3.0104,0;6.0615,-4.5217,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;-2.1673,1.7489,0;8.2288,-3.2601,0;-.433,3.2604,0;6.4945,-4.7717,0;

Duplicates DB00179

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00179.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00179.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00179.sdf

Formula	C₁₈H₂₂O₄
MW	302.37
InChIKey	HCZKYJDFEPMADG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.5664
PSA	80.92
MR	88.022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.76832
PM7_Total_Energy_ev	-3689.08256
PM7_Electronic_Energy_ev	-28700.22935
PM7_Dipole_Debye	4.7914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	303.07
PM7_COSMO_Volue_cubic_ang	382.84
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.222450035186488
OPENEYE_Name	4-[(2~{S},3~{R})-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)O)O)O)O
Canonical_SMILES	C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O
InChI	1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
InChI_3D	1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
AuxInfo	1/0/N:13,14,1,2,3,4,15,16,5,6,17,18,7,8,9,10,11,12,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;7.7965,-3.5114,0;0,3.0104,0;6.0615,-4.5217,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;-2.1673,1.7489,0;8.2288,-3.2601,0;-.433,3.2604,0;6.4945,-4.7717,0;
Duplicates	DB00179
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00179.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00179.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00179.sdf