CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07931 (7435)

Formula C₁₈H₂₂O₂

MW 270.37

InChIKey PBBGSZCBWVPOOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 4.05

logP 4.7852

PSA 40.46

MR 83.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.98619

PM7_Total_Energy_ev -3098.79132

PM7_Electronic_Energy_ev -22856.68217

PM7_Dipole_Debye 0.01305

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 308.7

PM7_COSMO_Volue_cubic_ang 361.49

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 2.2163142785403416

OPENEYE_Name 4-[(1~{R},2~{S})-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol

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

Canonical_SMILES CC[C@H]([C@@H](c1ccc(cc1)O)CC)c1ccc(cc1)O

InChI 1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3

InChI_3D 1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:42cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s15;s10s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.1325,-3.2475,0;-1.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;-.1325,-4.2527,0;-1.8675,-4.2527,0;;-1,-2.75,0;0,2.0104,0;-1,-4.7604,0;2,-1,0;-3,-1,0;1,-1,0;-2,-1,0;0,-1,0;-1,-1,0;0,3.0104,0;-1,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;.3001,-2.9969,0;-2.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3012,-4.5014,0;-2.3012,-4.5014,0;2,-1.5,0;2,-.5,0;2.5,-1,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;1,-1.5,0;1,-.5,0;-2,-.5,0;-2,-1.5,0;0,-1.5,0;-1,-.5,0;-.433,3.2604,0;-.567,-6.0104,0;

Duplicates DB07931

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07931.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07931.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07931.sdf

Formula	C₁₈H₂₂O₂
MW	270.37
InChIKey	PBBGSZCBWVPOOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	4.05
logP	4.7852
PSA	40.46
MR	83.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.98619
PM7_Total_Energy_ev	-3098.79132
PM7_Electronic_Energy_ev	-22856.68217
PM7_Dipole_Debye	0.01305
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	308.7
PM7_COSMO_Volue_cubic_ang	361.49
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	2.2163142785403416
OPENEYE_Name	4-[(1~{R},2~{S})-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
SMILES	c1cc(ccc1C(CC)C(c2ccc(cc2)O)CC)O
Canonical_SMILES	CC[C@H]([C@@H](c1ccc(cc1)O)CC)c1ccc(cc1)O
InChI	1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
InChI_3D	1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:42cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s15;s10s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.1325,-3.2475,0;-1.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;-.1325,-4.2527,0;-1.8675,-4.2527,0;;-1,-2.75,0;0,2.0104,0;-1,-4.7604,0;2,-1,0;-3,-1,0;1,-1,0;-2,-1,0;0,-1,0;-1,-1,0;0,3.0104,0;-1,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;.3001,-2.9969,0;-2.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3012,-4.5014,0;-2.3012,-4.5014,0;2,-1.5,0;2,-.5,0;2.5,-1,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;1,-1.5,0;1,-.5,0;-2,-.5,0;-2,-1.5,0;0,-1.5,0;-1,-.5,0;-.433,3.2604,0;-.567,-6.0104,0;
Duplicates	DB07931
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07931.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07931.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07931.sdf