CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38814 (12491)

Formula C₇H₅NO

MW 119.12

InChIKey BCMCBBGGLRIHSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.8278

PSA 26.03

MR 34.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.91296

PM7_Total_Energy_ev -1407.43656

PM7_Electronic_Energy_ev -6241.4695

PM7_Dipole_Debye 1.88684

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 144.39

PM7_COSMO_Volue_cubic_ang 137.87

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 3.0125562171530804

OPENEYE_Name 1,3-benzoxazole

SMILES c1ccc2c(c1)nco2

Canonical_SMILES c1ccc2c(c1)ocn2

InChI 1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChI_3D 1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:14nCCCCCCCNOHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s1;s2;s3;s4;s5;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;

Duplicates ChEBI38814

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38814.sdf

Formula	C₇H₅NO
MW	119.12
InChIKey	BCMCBBGGLRIHSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.8278
PSA	26.03
MR	34.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.91296
PM7_Total_Energy_ev	-1407.43656
PM7_Electronic_Energy_ev	-6241.4695
PM7_Dipole_Debye	1.88684
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	144.39
PM7_COSMO_Volue_cubic_ang	137.87
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	3.0125562171530804
OPENEYE_Name	1,3-benzoxazole
SMILES	c1ccc2c(c1)nco2
Canonical_SMILES	c1ccc2c(c1)ocn2
InChI	1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChI_3D	1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:14nCCCCCCCNOHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s1;s2;s3;s4;s5;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;
Duplicates	ChEBI38814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38814.sdf