CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178134_s0_p7 (94292)

Formula C₉H₈NO₄

MW 194.17

InChIKey VTMJKPGFERYGJF-RFZDLOQKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP -0.2476

PSA 102.24

MR 48.9112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.8662

PM7_Total_Energy_ev -2581.94658

PM7_Electronic_Energy_ev -13219.75998

PM7_Dipole_Debye 15.88481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.309

PM7_LUMO_Energy_ev 2.313

PM7_COSMO_Area_square_ang 209.96

PM7_COSMO_Volue_cubic_ang 217.21

PM7_Electron_Affinity_ev -2.313

PM7_Ionization_Energy_ev 5.309

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -1.498

PM7_Electronigativity_ev 1.498

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 0.29441144056678037

OPENEYE_Name 4-[(~{S})-azaniumyl(carboxylato)methyl]benzoate

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

Canonical_SMILES [NH3+][C@@H](c1ccc(cc1)C(=O)O)C(=O)O

InChI 1/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/p-1/fC9H8NO4/h10H/q-1

InChI_3D 1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/p+1/t7-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,9,7,8,10,11,13,12,14/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:22cCCCCCCCCCN+OOO-O-HHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s9;d7;d8;s7;s8;s1;s2;s3;s4;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;-.866,-1.5,0;.866,4.5104,0;.866,-1.5,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates ChEBI178134_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p7.sdf

Formula	C₉H₈NO₄
MW	194.17
InChIKey	VTMJKPGFERYGJF-RFZDLOQKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	-0.2476
PSA	102.24
MR	48.9112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.8662
PM7_Total_Energy_ev	-2581.94658
PM7_Electronic_Energy_ev	-13219.75998
PM7_Dipole_Debye	15.88481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.309
PM7_LUMO_Energy_ev	2.313
PM7_COSMO_Area_square_ang	209.96
PM7_COSMO_Volue_cubic_ang	217.21
PM7_Electron_Affinity_ev	-2.313
PM7_Ionization_Energy_ev	5.309
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-1.498
PM7_Electronigativity_ev	1.498
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	0.29441144056678037
OPENEYE_Name	4-[(~{S})-azaniumyl(carboxylato)methyl]benzoate
SMILES	c1cc(ccc1C(=O)[O-])C(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](c1ccc(cc1)C(=O)O)C(=O)O
InChI	1/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/p-1/fC9H8NO4/h10H/q-1
InChI_3D	1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/p+1/t7-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,9,7,8,10,11,13,12,14/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:22cCCCCCCCCCN+OOO-O-HHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s9;d7;d8;s7;s8;s1;s2;s3;s4;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;-.866,-1.5,0;.866,4.5104,0;.866,-1.5,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	ChEBI178134_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p7.sdf