CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12087 (9822)

Formula C₈H₁₀O₃

MW 154.17

InChIKey ZENOXNGFMSCLLL-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.8931

PSA 49.69

MR 41.0848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.12508

PM7_Total_Energy_ev -2002.77968

PM7_Electronic_Energy_ev -9851.38863

PM7_Dipole_Debye 2.84167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 187.03

PM7_COSMO_Volue_cubic_ang 183.61

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 2.0872027027027027

OPENEYE_Name 4-(hydroxymethyl)-2-methoxy-phenol

SMILES c1cc(c(cc1CO)OC)O

Canonical_SMILES COc1cc(CO)ccc1O

InChI 1/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

InChI_3D 1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

AuxInfo 1/0/N:7,1,2,3,8,4,5,6,10,9,11/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5;s8;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;3.0315,-.2556,0;

Duplicates DB12087

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12087.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12087.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12087.sdf

Formula	C₈H₁₀O₃
MW	154.17
InChIKey	ZENOXNGFMSCLLL-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.8931
PSA	49.69
MR	41.0848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.12508
PM7_Total_Energy_ev	-2002.77968
PM7_Electronic_Energy_ev	-9851.38863
PM7_Dipole_Debye	2.84167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	187.03
PM7_COSMO_Volue_cubic_ang	183.61
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	2.0872027027027027
OPENEYE_Name	4-(hydroxymethyl)-2-methoxy-phenol
SMILES	c1cc(c(cc1CO)OC)O
Canonical_SMILES	COc1cc(CO)ccc1O
InChI	1/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
InChI_3D	1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
AuxInfo	1/0/N:7,1,2,3,8,4,5,6,10,9,11/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5;s8;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;3.0315,-.2556,0;
Duplicates	DB12087
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12087.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12087.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12087.sdf