CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180538 (96355)

Formula C₈H₇O₃

MW 151.14

InChIKey XHQZJYCNDZAGLW-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.3934

PSA 46.53

MR 39.8933

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.00992

PM7_Total_Energy_ev -1964.24041

PM7_Electronic_Energy_ev -9033.24578

PM7_Dipole_Debye 14.21174

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.839

PM7_LUMO_Energy_ev 3.487

PM7_COSMO_Area_square_ang 178.91

PM7_COSMO_Volue_cubic_ang 175.64

PM7_Electron_Affinity_ev -3.487

PM7_Ionization_Energy_ev 4.839

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -0.676

PM7_Electronigativity_ev 0.676

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 0.054885419168868604

OPENEYE_Name 3-methoxybenzoate

SMILES c1cc(cc(c1)OC)C(=O)[O-]

Canonical_SMILES COc1cccc(c1)C(=O)O

InChI 1/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O3/q-1

InChI_3D 1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(9,10)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI180538

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180538.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180538.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180538.sdf

Formula	C₈H₇O₃
MW	151.14
InChIKey	XHQZJYCNDZAGLW-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.3934
PSA	46.53
MR	39.8933
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.00992
PM7_Total_Energy_ev	-1964.24041
PM7_Electronic_Energy_ev	-9033.24578
PM7_Dipole_Debye	14.21174
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.839
PM7_LUMO_Energy_ev	3.487
PM7_COSMO_Area_square_ang	178.91
PM7_COSMO_Volue_cubic_ang	175.64
PM7_Electron_Affinity_ev	-3.487
PM7_Ionization_Energy_ev	4.839
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-0.676
PM7_Electronigativity_ev	0.676
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	0.054885419168868604
OPENEYE_Name	3-methoxybenzoate
SMILES	c1cc(cc(c1)OC)C(=O)[O-]
Canonical_SMILES	COc1cccc(c1)C(=O)O
InChI	1/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O3/q-1
InChI_3D	1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(9,10)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI180538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180538.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180538.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180538.sdf