CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4917 (2055)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey RRAFCDWBNXTKKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.1293

PSA 29.46

MR 49.063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.59524

PM7_Total_Energy_ev -1979.77141

PM7_Electronic_Energy_ev -10589.52483

PM7_Dipole_Debye 1.53975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 210.29

PM7_COSMO_Volue_cubic_ang 212.55

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.102813761893711

OPENEYE_Name 4-allyl-2-methoxy-phenol

SMILES c1cc(c(cc1CC=C)OC)O

Canonical_SMILES C=CCc1ccc(c(c1)OC)O

InChI 1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

InChI_3D 1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

AuxInfo 1/0/N:7,9,8,10,1,2,3,4,5,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4s8;s5;s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;

Duplicates ChEBI4917

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4917.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	RRAFCDWBNXTKKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.1293
PSA	29.46
MR	49.063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.59524
PM7_Total_Energy_ev	-1979.77141
PM7_Electronic_Energy_ev	-10589.52483
PM7_Dipole_Debye	1.53975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	210.29
PM7_COSMO_Volue_cubic_ang	212.55
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.102813761893711
OPENEYE_Name	4-allyl-2-methoxy-phenol
SMILES	c1cc(c(cc1CC=C)OC)O
Canonical_SMILES	C=CCc1ccc(c(c1)OC)O
InChI	1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
InChI_3D	1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
AuxInfo	1/0/N:7,9,8,10,1,2,3,4,5,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4s8;s5;s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;
Duplicates	ChEBI4917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4917.sdf