CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182973 (97862)

Formula C₉H₈O₄

MW 180.16

InChIKey NZRDKNBIPVLNHA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.293

PSA 74.6

MR 45.6188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.24511

PM7_Total_Energy_ev -2394.84415

PM7_Electronic_Energy_ev -12012.66179

PM7_Dipole_Debye 0.45509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 200.74

PM7_COSMO_Volue_cubic_ang 203.12

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -5.4865

PM7_Electronigativity_ev 5.4865

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 3.3272556924947496

OPENEYE_Name 5-acetyl-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1C(=O)C)C(=O)O)O

Canonical_SMILES CC(=O)c1ccc(c(c1)C(=O)O)O

InChI 1/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)

AuxInfo 1/1/N:9,1,2,3,7,4,5,6,8,10,12,11,13/E:(12,13)/F:9,1,2,3,7,4,5,6,8,10,12,13,11/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;d7;d8;s6;s8;s1;s2;s3;s9;s9;s9;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI182973

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182973.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	NZRDKNBIPVLNHA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.293
PSA	74.6
MR	45.6188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.24511
PM7_Total_Energy_ev	-2394.84415
PM7_Electronic_Energy_ev	-12012.66179
PM7_Dipole_Debye	0.45509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	200.74
PM7_COSMO_Volue_cubic_ang	203.12
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-5.4865
PM7_Electronigativity_ev	5.4865
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	3.3272556924947496
OPENEYE_Name	5-acetyl-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1C(=O)C)C(=O)O)O
Canonical_SMILES	CC(=O)c1ccc(c(c1)C(=O)O)O
InChI	1/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)
AuxInfo	1/1/N:9,1,2,3,7,4,5,6,8,10,12,11,13/E:(12,13)/F:9,1,2,3,7,4,5,6,8,10,12,13,11/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;d7;d8;s6;s8;s1;s2;s3;s9;s9;s9;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI182973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182973.sdf