CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111134 (12089)

Formula C₉H₁₀O₂

MW 150.18

InChIKey FHEHIXJLCWUPCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

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 1.39

logP 1.8263

PSA 40.46

MR 44.594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.37623

PM7_Total_Energy_ev -1830.25018

PM7_Electronic_Energy_ev -9092.12352

PM7_Dipole_Debye 2.20373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 191.11

PM7_COSMO_Volue_cubic_ang 191.54

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.2881052570901543

OPENEYE_Name 4-allylbenzene-1,2-diol

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

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

InChI 1/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

InChI_3D 1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4s8;s5;s6;s1;s2;s3;s7;s7;s8;s9;s9;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;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;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates CHEMBL111134

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111134.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	FHEHIXJLCWUPCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
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	1.39
logP	1.8263
PSA	40.46
MR	44.594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.37623
PM7_Total_Energy_ev	-1830.25018
PM7_Electronic_Energy_ev	-9092.12352
PM7_Dipole_Debye	2.20373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	191.11
PM7_COSMO_Volue_cubic_ang	191.54
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.2881052570901543
OPENEYE_Name	4-allylbenzene-1,2-diol
SMILES	c1cc(c(cc1CC=C)O)O
Canonical_SMILES	C=CCc1ccc(c(c1)O)O
InChI	1/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2
InChI_3D	1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4s8;s5;s6;s1;s2;s3;s7;s7;s8;s9;s9;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;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;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	CHEMBL111134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111134.sdf