CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02534 (2808)

Formula C₉H₁₀O

MW 134.18

InChIKey QIRNGVVZBINFMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.1207

PSA 20.23

MR 42.571

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.73739

PM7_Total_Energy_ev -1535.07177

PM7_Electronic_Energy_ev -7644.8049

PM7_Dipole_Debye 1.29851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 180.25

PM7_COSMO_Volue_cubic_ang 182.49

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.273802706087335

OPENEYE_Name 2-allylphenol

SMILES c1ccc(c(c1)CC=C)O

Canonical_SMILES C=CCc1ccccc1O

InChI 1/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2

InChI_3D 1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2

AuxInfo 1/0/N:7,8,1,2,9,3,4,5,6,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9008,2.2438,0;3.4656,1.495,0;2.604,2.9976,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates DB02534

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02534.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02534.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02534.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	QIRNGVVZBINFMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.1207
PSA	20.23
MR	42.571
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.73739
PM7_Total_Energy_ev	-1535.07177
PM7_Electronic_Energy_ev	-7644.8049
PM7_Dipole_Debye	1.29851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	180.25
PM7_COSMO_Volue_cubic_ang	182.49
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.273802706087335
OPENEYE_Name	2-allylphenol
SMILES	c1ccc(c(c1)CC=C)O
Canonical_SMILES	C=CCc1ccccc1O
InChI	1/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
InChI_3D	1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
AuxInfo	1/0/N:7,8,1,2,9,3,4,5,6,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9008,2.2438,0;3.4656,1.495,0;2.604,2.9976,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	DB02534
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02534.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02534.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02534.sdf