CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08205 (7773)

Formula C₁₅H₁₃NO₂

MW 239.27

InChIKey NORYHCMDDBZXDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.8172

PSA 46.26

MR 71.4

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.53694

PM7_Total_Energy_ev -2793.87732

PM7_Electronic_Energy_ev -17782.44499

PM7_Dipole_Debye 3.04483

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 268.88

PM7_COSMO_Volue_cubic_ang 281.6

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.9576000813415093

OPENEYE_Name 4-(1,3-benzoxazol-2-yl)-2,6-dimethyl-phenol

SMILES c1ccc2c(c1)nc(o2)c3cc(c(c(c3)C)O)C

Canonical_SMILES Oc1c(C)cc(cc1C)c1nc2c(o1)cccc2

InChI 1/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3

InChI_3D 1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,8,9,7,10,11,12,13,16,18,17/E:(1,2)(7,8)(9,10)/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;s5;d6;d3;d4s10;d8s9;s7;s8;s9;s10d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7833,-.3651,0;4.7832,1.3699,0;4.2858,.5024,0;5.7885,-.3651,0;5.7884,1.3699,0;1.736,-.0012,0;1.736,1.0058,0;6.2962,.5025,0;3.2858,.5023,0;6.286,-1.2325,0;6.2858,2.2375,0;2.6938,-.3125,0;2.6938,1.3169,0;7.2962,.5025,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5327,-.7978,0;4.5326,1.8025,0;5.8523,-1.4813,0;6.7198,-.9838,0;6.5348,-1.6663,0;6.7196,1.9888,0;5.8521,2.4862,0;6.5345,2.6712,0;7.5462,.0695,0;

Duplicates DB08205

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08205.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08205.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08205.sdf

Formula	C₁₅H₁₃NO₂
MW	239.27
InChIKey	NORYHCMDDBZXDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.8172
PSA	46.26
MR	71.4
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.53694
PM7_Total_Energy_ev	-2793.87732
PM7_Electronic_Energy_ev	-17782.44499
PM7_Dipole_Debye	3.04483
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	268.88
PM7_COSMO_Volue_cubic_ang	281.6
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.9576000813415093
OPENEYE_Name	4-(1,3-benzoxazol-2-yl)-2,6-dimethyl-phenol
SMILES	c1ccc2c(c1)nc(o2)c3cc(c(c(c3)C)O)C
Canonical_SMILES	Oc1c(C)cc(cc1C)c1nc2c(o1)cccc2
InChI	1/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3
InChI_3D	1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,8,9,7,10,11,12,13,16,18,17/E:(1,2)(7,8)(9,10)/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;s5;d6;d3;d4s10;d8s9;s7;s8;s9;s10d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7833,-.3651,0;4.7832,1.3699,0;4.2858,.5024,0;5.7885,-.3651,0;5.7884,1.3699,0;1.736,-.0012,0;1.736,1.0058,0;6.2962,.5025,0;3.2858,.5023,0;6.286,-1.2325,0;6.2858,2.2375,0;2.6938,-.3125,0;2.6938,1.3169,0;7.2962,.5025,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5327,-.7978,0;4.5326,1.8025,0;5.8523,-1.4813,0;6.7198,-.9838,0;6.5348,-1.6663,0;6.7196,1.9888,0;5.8521,2.4862,0;6.5345,2.6712,0;7.5462,.0695,0;
Duplicates	DB08205
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08205.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08205.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08205.sdf