CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04499 (4806)

Formula C₈H₈O

MW 120.15

InChIKey AWMVMTVKBNGEAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.7579

PSA 12.53

MR 35.186

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.5644

PM7_Total_Energy_ev -1384.21064

PM7_Electronic_Energy_ev -6375.79654

PM7_Dipole_Debye 1.81771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 159.67

PM7_COSMO_Volue_cubic_ang 155.52

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 2.4285295440605195

OPENEYE_Name (2~{R})-2-phenyloxirane

SMILES c1ccc(cc1)C2CO2

Canonical_SMILES O1C[C@H]1c1ccccc1

InChI 1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2

InChI_3D 1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9/E:(2,3)(4,5)/rA:17cCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7s8;s1;s2;s3;s4;s5;s7;s7;s8;/rC:3.8296,1.0276,0;3.6581,.0424,0;3.0659,1.6732,0;2.7133,-.3008,0;2.121,1.33,0;1.9399,.3413,0;;1,0,0;.5,.8682,0;4.2996,1.1982,0;4.0413,-.2788,0;3.1538,2.1654,0;2.6275,-.7934,0;1.7392,1.6528,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;

Duplicates DB04499

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04499.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04499.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04499.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	AWMVMTVKBNGEAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.7579
PSA	12.53
MR	35.186
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.5644
PM7_Total_Energy_ev	-1384.21064
PM7_Electronic_Energy_ev	-6375.79654
PM7_Dipole_Debye	1.81771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	159.67
PM7_COSMO_Volue_cubic_ang	155.52
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	2.4285295440605195
OPENEYE_Name	(2~{R})-2-phenyloxirane
SMILES	c1ccc(cc1)C2CO2
Canonical_SMILES	O1C[C@H]1c1ccccc1
InChI	1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2
InChI_3D	1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9/E:(2,3)(4,5)/rA:17cCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7s8;s1;s2;s3;s4;s5;s7;s7;s8;/rC:3.8296,1.0276,0;3.6581,.0424,0;3.0659,1.6732,0;2.7133,-.3008,0;2.121,1.33,0;1.9399,.3413,0;;1,0,0;.5,.8682,0;4.2996,1.1982,0;4.0413,-.2788,0;3.1538,2.1654,0;2.6275,-.7934,0;1.7392,1.6528,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;
Duplicates	DB04499
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04499.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04499.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04499.sdf