CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194474_p0 (107687)

Formula C₇H₇NO₂

MW 137.14

InChIKey ALYNCZNDIQEVRV-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 0.2582

PSA 64.94

MR 38.0834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.57731

PM7_Total_Energy_ev -1728.55879

PM7_Electronic_Energy_ev -7804.45907

PM7_Dipole_Debye 24.11002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 165.14

PM7_COSMO_Volue_cubic_ang 160.61

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 6.879

PM7_Global_Hardness_ev 3.4395

PM7_Global_Softness_ev 0.2907399331298154

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.859875

PM7_Electrophilicity_ev 3.129082751853467

OPENEYE_Name 4-azaniumylbenzoate

SMILES c1cc(ccc1C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)c1ccc(cc1)[NH3+]

InChI 1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h8H

InChI_3D 1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:17nCCCCCCCN+O-OHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI194474_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194474_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194474_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194474_p0.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	ALYNCZNDIQEVRV-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	0.2582
PSA	64.94
MR	38.0834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.57731
PM7_Total_Energy_ev	-1728.55879
PM7_Electronic_Energy_ev	-7804.45907
PM7_Dipole_Debye	24.11002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	165.14
PM7_COSMO_Volue_cubic_ang	160.61
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	6.879
PM7_Global_Hardness_ev	3.4395
PM7_Global_Softness_ev	0.2907399331298154
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.859875
PM7_Electrophilicity_ev	3.129082751853467
OPENEYE_Name	4-azaniumylbenzoate
SMILES	c1cc(ccc1C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)c1ccc(cc1)[NH3+]
InChI	1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:17nCCCCCCCN+O-OHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI194474_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194474_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194474_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194474_p0.sdf