CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5759 (2473)

Formula C₁₈H₁₈O₂

MW 266.34

InChIKey FVYXIJYOAGAUQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

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 4

logP 4.2218

PSA 40.46

MR 84.136

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.48496

PM7_Total_Energy_ev -3043.31007

PM7_Electronic_Energy_ev -21187.1929

PM7_Dipole_Debye 2.33891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 315.04

PM7_COSMO_Volue_cubic_ang 354.81

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.3305036180727146

OPENEYE_Name 4-allyl-2-(3-allyl-4-hydroxy-phenyl)phenol

SMILES c1cc(c(cc1c2cc(ccc2O)CC=C)CC=C)O

Canonical_SMILES C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O

InChI 1/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2

InChI_3D 1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2

AuxInfo 1/0/N:13,14,15,16,17,18,2,1,4,3,6,5,9,7,10,8,12,11,20,19/rA:38nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.0089,-3.0051,0;-.8675,1.5027,0;-.8631,-2.5051,0;.8675,.4975,0;.872,-1.5,0;;0,-1,0;.8721,-2.5001,0;.8675,1.5027,0;-.872,-1.5,0;0,2.0104,0;2.61,-4.4949,0;3.467,1.995,0;2.6071,-3.4949,0;2.6025,2.4976,0;1.7396,-2.9975,0;1.735,2.0001,0;-1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;.0111,-3.5051,0;-1.3012,1.7514,0;-1.2946,-2.7577,0;1.3001,.2469,0;1.3046,-1.2494,0;3.0438,-4.7437,0;2.1777,-4.7462,0;3.9008,2.2438,0;3.4656,1.495,0;3.0393,-3.2437,0;2.604,2.9976,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.1717,-1.2538,0;-.433,3.2604,0;

Duplicates ChEBI5759

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5759.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5759.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5759.sdf

Formula	C₁₈H₁₈O₂
MW	266.34
InChIKey	FVYXIJYOAGAUQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
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	4
logP	4.2218
PSA	40.46
MR	84.136
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.48496
PM7_Total_Energy_ev	-3043.31007
PM7_Electronic_Energy_ev	-21187.1929
PM7_Dipole_Debye	2.33891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	315.04
PM7_COSMO_Volue_cubic_ang	354.81
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.3305036180727146
OPENEYE_Name	4-allyl-2-(3-allyl-4-hydroxy-phenyl)phenol
SMILES	c1cc(c(cc1c2cc(ccc2O)CC=C)CC=C)O
Canonical_SMILES	C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O
InChI	1/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
InChI_3D	1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
AuxInfo	1/0/N:13,14,15,16,17,18,2,1,4,3,6,5,9,7,10,8,12,11,20,19/rA:38nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.0089,-3.0051,0;-.8675,1.5027,0;-.8631,-2.5051,0;.8675,.4975,0;.872,-1.5,0;;0,-1,0;.8721,-2.5001,0;.8675,1.5027,0;-.872,-1.5,0;0,2.0104,0;2.61,-4.4949,0;3.467,1.995,0;2.6071,-3.4949,0;2.6025,2.4976,0;1.7396,-2.9975,0;1.735,2.0001,0;-1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;.0111,-3.5051,0;-1.3012,1.7514,0;-1.2946,-2.7577,0;1.3001,.2469,0;1.3046,-1.2494,0;3.0438,-4.7437,0;2.1777,-4.7462,0;3.9008,2.2438,0;3.4656,1.495,0;3.0393,-3.2437,0;2.604,2.9976,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.1717,-1.2538,0;-.433,3.2604,0;
Duplicates	ChEBI5759
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5759.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5759.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5759.sdf