CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189046 (103321)

Formula C₈H₇O₃

MW 151.14

InChIKey WWYFPDXEIFBNKE-QOILLHESNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 0.8771

PSA 57.53

MR 39.5291

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.34237

PM7_Total_Energy_ev -1964.51688

PM7_Electronic_Energy_ev -8916.83945

PM7_Dipole_Debye 14.96904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.84

PM7_LUMO_Energy_ev 3.456

PM7_COSMO_Area_square_ang 178.79

PM7_COSMO_Volue_cubic_ang 175.94

PM7_Electron_Affinity_ev -3.456

PM7_Ionization_Energy_ev 4.84

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -0.692

PM7_Electronigativity_ev 0.692

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 0.057722275795564125

OPENEYE_Name 4-(hydroxymethyl)benzoate

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

Canonical_SMILES OCc1ccc(cc1)C(=O)O

InChI 1/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1/fC8H7O3/q-1

InChI_3D 1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,11,9,10/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s8;s1;s2;s3;s4;s8;s8;s11;/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;0,4.0104,0;-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;-.433,4.2604,0;

Duplicates ChEBI189046

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189046.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189046.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189046.sdf

Formula	C₈H₇O₃
MW	151.14
InChIKey	WWYFPDXEIFBNKE-QOILLHESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	0.8771
PSA	57.53
MR	39.5291
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.34237
PM7_Total_Energy_ev	-1964.51688
PM7_Electronic_Energy_ev	-8916.83945
PM7_Dipole_Debye	14.96904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.84
PM7_LUMO_Energy_ev	3.456
PM7_COSMO_Area_square_ang	178.79
PM7_COSMO_Volue_cubic_ang	175.94
PM7_Electron_Affinity_ev	-3.456
PM7_Ionization_Energy_ev	4.84
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-0.692
PM7_Electronigativity_ev	0.692
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	0.057722275795564125
OPENEYE_Name	4-(hydroxymethyl)benzoate
SMILES	c1cc(ccc1C(=O)[O-])CO
Canonical_SMILES	OCc1ccc(cc1)C(=O)O
InChI	1/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1/fC8H7O3/q-1
InChI_3D	1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,11,9,10/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s8;s1;s2;s3;s4;s8;s8;s11;/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;0,4.0104,0;-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;-.433,4.2604,0;
Duplicates	ChEBI189046
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189046.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189046.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189046.sdf