CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194600 (107773)

Formula C₇H₆N₂O

MW 134.14

InChIKey ZJYIRVSPPOOPCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.9912

PSA 52.05

MR 38.4134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.23523

PM7_Total_Energy_ev -1607.39629

PM7_Electronic_Energy_ev -7535.77004

PM7_Dipole_Debye 3.82795

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 158.06

PM7_COSMO_Volue_cubic_ang 153.55

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.456466683058766

OPENEYE_Name 1,3-benzoxazol-6-amine

SMILES c1cc(cc2c1nco2)N

Canonical_SMILES Nc1ccc2c(c1)ocn2

InChI 1/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2

InChI_3D 1S/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2

AuxInfo 1/0/N:2,1,3,4,6,5,7,9,8,10/rA:16nCCCCCCCNNOHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s6;s4s7;s1;s2;s3;s4;s9;s9;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3125,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates ChEBI194600

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194600.sdf

Formula	C₇H₆N₂O
MW	134.14
InChIKey	ZJYIRVSPPOOPCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.9912
PSA	52.05
MR	38.4134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.23523
PM7_Total_Energy_ev	-1607.39629
PM7_Electronic_Energy_ev	-7535.77004
PM7_Dipole_Debye	3.82795
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	158.06
PM7_COSMO_Volue_cubic_ang	153.55
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.456466683058766
OPENEYE_Name	1,3-benzoxazol-6-amine
SMILES	c1cc(cc2c1nco2)N
Canonical_SMILES	Nc1ccc2c(c1)ocn2
InChI	1/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
InChI_3D	1S/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
AuxInfo	1/0/N:2,1,3,4,6,5,7,9,8,10/rA:16nCCCCCCCNNOHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s6;s4s7;s1;s2;s3;s4;s9;s9;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3125,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	ChEBI194600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194600.sdf