CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12771 (10556)

Formula C₈H₁₀O₃

MW 154.17

InChIKey JUUBCHWRXWPFFH-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 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 0.6326

PSA 60.69

MR 41.4228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.44784

PM7_Total_Energy_ev -2003.26803

PM7_Electronic_Energy_ev -9789.84716

PM7_Dipole_Debye 3.72919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 185.05

PM7_COSMO_Volue_cubic_ang 184.88

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 2.173502868946523

OPENEYE_Name 4-(2-hydroxyethyl)benzene-1,2-diol

SMILES c1cc(c(cc1CCO)O)O

Canonical_SMILES OCCc1ccc(c(c1)O)O

InChI 1/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

InChI_3D 1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

AuxInfo 1/0/N:1,2,7,8,3,4,5,6,11,9,10/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s5;s6;s8;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8968,-.7569,0;

Duplicates DB12771

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.sdf

Formula	C₈H₁₀O₃
MW	154.17
InChIKey	JUUBCHWRXWPFFH-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	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	0.6326
PSA	60.69
MR	41.4228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.44784
PM7_Total_Energy_ev	-2003.26803
PM7_Electronic_Energy_ev	-9789.84716
PM7_Dipole_Debye	3.72919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	185.05
PM7_COSMO_Volue_cubic_ang	184.88
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	2.173502868946523
OPENEYE_Name	4-(2-hydroxyethyl)benzene-1,2-diol
SMILES	c1cc(c(cc1CCO)O)O
Canonical_SMILES	OCCc1ccc(c(c1)O)O
InChI	1/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
InChI_3D	1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
AuxInfo	1/0/N:1,2,7,8,3,4,5,6,11,9,10/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s5;s6;s8;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8968,-.7569,0;
Duplicates	DB12771
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.sdf