CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194716 (107891)

Formula C₈H₉NO₂

MW 151.16

InChIKey MUSIFRYVOVSNMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.7165

PSA 44.48

MR 41.2754

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.27061

PM7_Total_Energy_ev -1880.44859

PM7_Electronic_Energy_ev -9547.07223

PM7_Dipole_Debye 2.80998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.075

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 174.64

PM7_COSMO_Volue_cubic_ang 173.76

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.075

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.022

PM7_Electronigativity_ev 4.022

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 1.9956185541574143

OPENEYE_Name 4~{H}-1,3-benzodioxin-6-amine

SMILES c1cc2c(cc1N)COCO2

Canonical_SMILES Nc1ccc2c(c1)COCO2

InChI 1/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2

InChI_3D 1S/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,9,11,10/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s6s8;s7s8;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;.8679,-.4978,0;.8679,1.5135,0;1.7358,1.0057,0;0,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8675,1.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;-.8689,2.0032,0;-1.2998,1.2519,0;

Duplicates ChEBI194716

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194716.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	MUSIFRYVOVSNMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.7165
PSA	44.48
MR	41.2754
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.27061
PM7_Total_Energy_ev	-1880.44859
PM7_Electronic_Energy_ev	-9547.07223
PM7_Dipole_Debye	2.80998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.075
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	174.64
PM7_COSMO_Volue_cubic_ang	173.76
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.075
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.022
PM7_Electronigativity_ev	4.022
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	1.9956185541574143
OPENEYE_Name	4~{H}-1,3-benzodioxin-6-amine
SMILES	c1cc2c(cc1N)COCO2
Canonical_SMILES	Nc1ccc2c(c1)COCO2
InChI	1/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2
InChI_3D	1S/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,9,11,10/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s6s8;s7s8;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;.8679,-.4978,0;.8679,1.5135,0;1.7358,1.0057,0;0,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8675,1.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;-.8689,2.0032,0;-1.2998,1.2519,0;
Duplicates	ChEBI194716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194716.sdf