CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27683_t1 (7758)

Formula C₉H₇O₄

MW 179.15

InChIKey KKADPXVIOXHVKN-OITKDPNUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.5884

PSA 74.6

MR 45.0168

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.40057

PM7_Total_Energy_ev -2382.75512

PM7_Electronic_Energy_ev -11440.77102

PM7_Dipole_Debye 15.73325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.743

PM7_LUMO_Energy_ev 2.455

PM7_COSMO_Area_square_ang 201.63

PM7_COSMO_Volue_cubic_ang 203.66

PM7_Electron_Affinity_ev -2.455

PM7_Ionization_Energy_ev 4.743

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -1.144

PM7_Electronigativity_ev 1.144

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 0.18181939427618782

OPENEYE_Name 3-(4-hydroxyphenyl)-2-oxo-propanoate

SMILES c1cc(ccc1CC(=O)C(=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)CC(=O)C(=O)O

InChI 1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1/fC9H7O4/q-1

InChI_3D 1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,11,12,10,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:20nCCCCCCCCCOOOO-HHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;d9;s6;d8;s9;s1;s2;s3;s4;s7;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;.866,-2.5,0;1.7321,-2,0;0,3.0104,0;-.866,-2.5,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI27683_t1;ChEBI36242

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t1.sdf

Formula	C₉H₇O₄
MW	179.15
InChIKey	KKADPXVIOXHVKN-OITKDPNUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.5884
PSA	74.6
MR	45.0168
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.40057
PM7_Total_Energy_ev	-2382.75512
PM7_Electronic_Energy_ev	-11440.77102
PM7_Dipole_Debye	15.73325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.743
PM7_LUMO_Energy_ev	2.455
PM7_COSMO_Area_square_ang	201.63
PM7_COSMO_Volue_cubic_ang	203.66
PM7_Electron_Affinity_ev	-2.455
PM7_Ionization_Energy_ev	4.743
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-1.144
PM7_Electronigativity_ev	1.144
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	0.18181939427618782
OPENEYE_Name	3-(4-hydroxyphenyl)-2-oxo-propanoate
SMILES	c1cc(ccc1CC(=O)C(=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)CC(=O)C(=O)O
InChI	1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1/fC9H7O4/q-1
InChI_3D	1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,11,12,10,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:20nCCCCCCCCCOOOO-HHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;d9;s6;d8;s9;s1;s2;s3;s4;s7;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;.866,-2.5,0;1.7321,-2,0;0,3.0104,0;-.866,-2.5,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI27683_t1;ChEBI36242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t1.sdf