CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00890 (1027)

Formula C₁₈H₁₈O₂

MW 266.34

InChIKey NFDFQCUYFHCNBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

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 3.64

logP 4.6046

PSA 40.46

MR 84.612

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.86545

PM7_Total_Energy_ev -3043.77326

PM7_Electronic_Energy_ev -21624.27217

PM7_Dipole_Debye 2.47171

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 298.76

PM7_COSMO_Volue_cubic_ang 345.22

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.1492863566148075

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

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

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

InChI 1/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3

InChI_3D 1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+

AuxInfo 1/0/N:17,18,13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,19,20/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:38nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9w13;s10w14s15;s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-3.7475,0;.0015,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-4.7527,0;.0015,-4.7527,0;;-.866,-3.25,0;0,2.0104,0;-.866,-5.2604,0;.866,-1.5,0;-1.7321,-1,0;0,-1,0;-.866,-1.5,0;1.7321,-1,0;-2.5981,-1.5,0;0,3.0104,0;-.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,-3.4969,0;.4341,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-5.0014,0;.4352,-5.0014,0;.866,-2,0;-1.7321,-.5,0;1.9821,-1.433,0;1.4821,-.567,0;2.1651,-.75,0;-2.8481,-1.067,0;-2.3481,-1.933,0;-3.0311,-1.75,0;-.433,3.2604,0;-1.299,-6.5104,0;

Duplicates DB00890

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00890.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00890.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00890.sdf

Formula	C₁₈H₁₈O₂
MW	266.34
InChIKey	NFDFQCUYFHCNBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
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	3.64
logP	4.6046
PSA	40.46
MR	84.612
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.86545
PM7_Total_Energy_ev	-3043.77326
PM7_Electronic_Energy_ev	-21624.27217
PM7_Dipole_Debye	2.47171
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	298.76
PM7_COSMO_Volue_cubic_ang	345.22
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.1492863566148075
OPENEYE_Name	4-[(~{E},1~{E})-1-ethylidene-2-(4-hydroxyphenyl)but-2-enyl]phenol
SMILES	c1cc(ccc1C(=CC)C(=CC)c2ccc(cc2)O)O
Canonical_SMILES	C/C=C(/C(=C/C)/c1ccc(cc1)O)c1ccc(cc1)O
InChI	1/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3
InChI_3D	1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
AuxInfo	1/0/N:17,18,13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,19,20/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:38nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9w13;s10w14s15;s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-3.7475,0;.0015,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-4.7527,0;.0015,-4.7527,0;;-.866,-3.25,0;0,2.0104,0;-.866,-5.2604,0;.866,-1.5,0;-1.7321,-1,0;0,-1,0;-.866,-1.5,0;1.7321,-1,0;-2.5981,-1.5,0;0,3.0104,0;-.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,-3.4969,0;.4341,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-5.0014,0;.4352,-5.0014,0;.866,-2,0;-1.7321,-.5,0;1.9821,-1.433,0;1.4821,-.567,0;2.1651,-.75,0;-2.8481,-1.067,0;-2.3481,-1.933,0;-3.0311,-1.75,0;-.433,3.2604,0;-1.299,-6.5104,0;
Duplicates	DB00890
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00890.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00890.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00890.sdf