CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11304 (9111)

Formula C₈H₁₀O₂

MW 138.17

InChIKey QCDWFXQBSFUVSP-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 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.0577

PSA 29.46

MR 38.9028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.02498

PM7_Total_Energy_ev -1707.51145

PM7_Electronic_Energy_ev -8122.87438

PM7_Dipole_Debye 2.63551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev 0.195

PM7_COSMO_Area_square_ang 180.73

PM7_COSMO_Volue_cubic_ang 173.22

PM7_Electron_Affinity_ev -0.195

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.1018962217860646

OPENEYE_Name 2-phenoxyethanol

SMILES c1ccc(cc1)OCCO

Canonical_SMILES OCCOc1ccccc1

InChI 1/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChI_3D 1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10/E:(2,3)(4,5)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s6s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;

Duplicates DB11304

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11304.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11304.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11304.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	QCDWFXQBSFUVSP-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	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.0577
PSA	29.46
MR	38.9028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.02498
PM7_Total_Energy_ev	-1707.51145
PM7_Electronic_Energy_ev	-8122.87438
PM7_Dipole_Debye	2.63551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	0.195
PM7_COSMO_Area_square_ang	180.73
PM7_COSMO_Volue_cubic_ang	173.22
PM7_Electron_Affinity_ev	-0.195
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.1018962217860646
OPENEYE_Name	2-phenoxyethanol
SMILES	c1ccc(cc1)OCCO
Canonical_SMILES	OCCOc1ccccc1
InChI	1/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI_3D	1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10/E:(2,3)(4,5)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s6s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;
Duplicates	DB11304
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11304.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11304.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11304.sdf