CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189007 (103282)

Formula C₈H₅O₃

MW 149.13

InChIKey GOUHYARYYWKXHS-KAVPEALVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.1973

PSA 54.37

MR 38.7888

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.63961

PM7_Total_Energy_ev -1937.44565

PM7_Electronic_Energy_ev -8472.23532

PM7_Dipole_Debye 10.84708

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.18

PM7_LUMO_Energy_ev 2.272

PM7_COSMO_Area_square_ang 173.04

PM7_COSMO_Volue_cubic_ang 169.72

PM7_Electron_Affinity_ev -2.272

PM7_Ionization_Energy_ev 5.18

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -1.454

PM7_Electronigativity_ev 1.454

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 0.2836977992485239

OPENEYE_Name 4-formylbenzoate

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

Canonical_SMILES O=Cc1ccc(cc1)C(=O)O

InChI 1/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1/fC8H5O3/q-1

InChI_3D 1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,10,9,11/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:16nCCCCCCCCO-OOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d7;d8;s1;s2;s3;s4;s7;/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;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates ChEBI189007

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189007.sdf

Formula	C₈H₅O₃
MW	149.13
InChIKey	GOUHYARYYWKXHS-KAVPEALVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.1973
PSA	54.37
MR	38.7888
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.63961
PM7_Total_Energy_ev	-1937.44565
PM7_Electronic_Energy_ev	-8472.23532
PM7_Dipole_Debye	10.84708
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.18
PM7_LUMO_Energy_ev	2.272
PM7_COSMO_Area_square_ang	173.04
PM7_COSMO_Volue_cubic_ang	169.72
PM7_Electron_Affinity_ev	-2.272
PM7_Ionization_Energy_ev	5.18
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-1.454
PM7_Electronigativity_ev	1.454
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	0.2836977992485239
OPENEYE_Name	4-formylbenzoate
SMILES	c1cc(ccc1C=O)C(=O)[O-]
Canonical_SMILES	O=Cc1ccc(cc1)C(=O)O
InChI	1/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1/fC8H5O3/q-1
InChI_3D	1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,10,9,11/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:16nCCCCCCCCO-OOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d7;d8;s1;s2;s3;s4;s7;/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;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	ChEBI189007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189007.sdf