CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28440 (8215)

Formula C₈H₇O₄

MW 167.14

InChIKey CROCAQYJJNCZQH-NECGXGTRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

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 -0.01

logP 0.7249

PSA 77.76

MR 42.0328

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.2695

PM7_Total_Energy_ev -2260.80525

PM7_Electronic_Energy_ev -11129.5324

PM7_Dipole_Debye 8.12622

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.098

PM7_LUMO_Energy_ev 3.203

PM7_COSMO_Area_square_ang 177.61

PM7_COSMO_Volue_cubic_ang 182.01

PM7_Electron_Affinity_ev -3.203

PM7_Ionization_Energy_ev 5.098

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -0.9475

PM7_Electronigativity_ev 0.9475

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 0.10815037344898205

OPENEYE_Name 2-(2,6-dihydroxyphenyl)acetate

SMILES c1cc(c(c(c1)O)CC(=O)[O-])O

Canonical_SMILES OC(=O)Cc1c(O)cccc1O

InChI 1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1

InChI_3D 1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,11,12,9,10/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;2.6054,3.4976,0;3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI28440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28440.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	CROCAQYJJNCZQH-NECGXGTRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
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	-0.01
logP	0.7249
PSA	77.76
MR	42.0328
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.2695
PM7_Total_Energy_ev	-2260.80525
PM7_Electronic_Energy_ev	-11129.5324
PM7_Dipole_Debye	8.12622
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.098
PM7_LUMO_Energy_ev	3.203
PM7_COSMO_Area_square_ang	177.61
PM7_COSMO_Volue_cubic_ang	182.01
PM7_Electron_Affinity_ev	-3.203
PM7_Ionization_Energy_ev	5.098
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-0.9475
PM7_Electronigativity_ev	0.9475
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	0.10815037344898205
OPENEYE_Name	2-(2,6-dihydroxyphenyl)acetate
SMILES	c1cc(c(c(c1)O)CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cc1c(O)cccc1O
InChI	1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,11,12,9,10/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;2.6054,3.4976,0;3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI28440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28440.sdf