CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00255 (206)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey RGLYKWWBQGJZGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.8286

PSA 40.46

MR 85.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.91679

PM7_Total_Energy_ev -3071.48111

PM7_Electronic_Energy_ev -22173.37871

PM7_Dipole_Debye 2.58185

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 298.66

PM7_COSMO_Volue_cubic_ang 347.97

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.2168040480178672

OPENEYE_Name 4-[(~{E})-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol

SMILES c1cc(ccc1C(=C(c2ccc(cc2)O)CC)CC)O

Canonical_SMILES CC/C(=C(c1ccc(cc1)O)/CC)/c1ccc(cc1)O

InChI 1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3

InChI_3D 1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s13s15;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-4.4975,0;-1.7335,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-5.5027,0;-1.7335,-5.5027,0;;-.866,-4,0;0,2.0104,0;-.866,-6.0104,0;0,-1.75,0;-.866,-2.25,0;1.7321,-2.75,0;-2.5981,-1.25,0;.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.866,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-4.2469,0;-2.1662,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.7514,0;-2.1673,-5.7514,0;1.9821,-2.317,0;1.4821,-3.183,0;2.1651,-3,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;1.116,-1.817,0;.616,-2.683,0;-1.4821,-1.317,0;-1.9821,-2.183,0;-.433,3.2604,0;-.433,-7.2604,0;

Duplicates DB00255

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00255.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00255.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00255.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	RGLYKWWBQGJZGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.8286
PSA	40.46
MR	85.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.91679
PM7_Total_Energy_ev	-3071.48111
PM7_Electronic_Energy_ev	-22173.37871
PM7_Dipole_Debye	2.58185
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	298.66
PM7_COSMO_Volue_cubic_ang	347.97
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.2168040480178672
OPENEYE_Name	4-[(~{E})-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol
SMILES	c1cc(ccc1C(=C(c2ccc(cc2)O)CC)CC)O
Canonical_SMILES	CC/C(=C(c1ccc(cc1)O)/CC)/c1ccc(cc1)O
InChI	1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3
InChI_3D	1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s13s15;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-4.4975,0;-1.7335,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-5.5027,0;-1.7335,-5.5027,0;;-.866,-4,0;0,2.0104,0;-.866,-6.0104,0;0,-1.75,0;-.866,-2.25,0;1.7321,-2.75,0;-2.5981,-1.25,0;.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.866,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-4.2469,0;-2.1662,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.7514,0;-2.1673,-5.7514,0;1.9821,-2.317,0;1.4821,-3.183,0;2.1651,-3,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;1.116,-1.817,0;.616,-2.683,0;-1.4821,-1.317,0;-1.9821,-2.183,0;-.433,3.2604,0;-.433,-7.2604,0;
Duplicates	DB00255
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00255.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00255.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00255.sdf