CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194473_p0 (107686)

Formula C₇H₈NO₂

MW 138.15

InChIKey ALYNCZNDIQEVRV-DRMPSABWNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.2582

PSA 64.94

MR 38.0834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.0721

PM7_Total_Energy_ev -1737.56156

PM7_Electronic_Energy_ev -8042.05906

PM7_Dipole_Debye 14.39489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.324

PM7_LUMO_Energy_ev -5.233

PM7_COSMO_Area_square_ang 167.73

PM7_COSMO_Volue_cubic_ang 163.24

PM7_Electron_Affinity_ev 5.233

PM7_Ionization_Energy_ev 14.324

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -9.7785

PM7_Electronigativity_ev 9.7785

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 10.517991667583324

OPENEYE_Name (4-carboxyphenyl)ammonium

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)/p+1/fC7H8NO2/h8-9H/q+1

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:1,2,3,4,5,6,7,8,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCN+OOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s8;s10;/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;.866,-2,0;

Duplicates ChEBI194473_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194473_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194473_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194473_p0.sdf

Formula	C₇H₈NO₂
MW	138.15
InChIKey	ALYNCZNDIQEVRV-DRMPSABWNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.2582
PSA	64.94
MR	38.0834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.0721
PM7_Total_Energy_ev	-1737.56156
PM7_Electronic_Energy_ev	-8042.05906
PM7_Dipole_Debye	14.39489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.324
PM7_LUMO_Energy_ev	-5.233
PM7_COSMO_Area_square_ang	167.73
PM7_COSMO_Volue_cubic_ang	163.24
PM7_Electron_Affinity_ev	5.233
PM7_Ionization_Energy_ev	14.324
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-9.7785
PM7_Electronigativity_ev	9.7785
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	10.517991667583324
OPENEYE_Name	(4-carboxyphenyl)ammonium
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)/p+1/fC7H8NO2/h8-9H/q+1
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:1,2,3,4,5,6,7,8,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCN+OOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s8;s10;/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;.866,-2,0;
Duplicates	ChEBI194473_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194473_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194473_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194473_p0.sdf