CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19950 (7182)

Formula C₈H₇O₅

MW 183.14

InChIKey KWCCUYSXAYTNKA-NEXSGETANA-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 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.8046

PSA 86.99

MR 43.9393

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.15497

PM7_Total_Energy_ev -2554.85842

PM7_Electronic_Energy_ev -12516.43513

PM7_Dipole_Debye 11.02983

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.093

PM7_LUMO_Energy_ev 3.302

PM7_COSMO_Area_square_ang 195.54

PM7_COSMO_Volue_cubic_ang 195.33

PM7_Electron_Affinity_ev -3.302

PM7_Ionization_Energy_ev 5.093

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -0.8955

PM7_Electronigativity_ev 0.8955

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 0.09552355568790948

OPENEYE_Name 3,4-dihydroxy-5-methoxy-benzoate

SMILES c1c(cc(c(c1O)O)OC)C(=O)[O-]

Canonical_SMILES COc1cc(cc(c1O)O)C(=O)O

InChI 1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O5/q-1

InChI_3D 1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,11,12,9,10,13/E:(11,12)/F:m/E:m/rA:20nCCCCCCCCO-OOOOHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s7;d7;s4;s6;s5s8;s1;s2;s8;s8;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI19950

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19950.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19950.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19950.sdf

Formula	C₈H₇O₅
MW	183.14
InChIKey	KWCCUYSXAYTNKA-NEXSGETANA-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	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.8046
PSA	86.99
MR	43.9393
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.15497
PM7_Total_Energy_ev	-2554.85842
PM7_Electronic_Energy_ev	-12516.43513
PM7_Dipole_Debye	11.02983
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.093
PM7_LUMO_Energy_ev	3.302
PM7_COSMO_Area_square_ang	195.54
PM7_COSMO_Volue_cubic_ang	195.33
PM7_Electron_Affinity_ev	-3.302
PM7_Ionization_Energy_ev	5.093
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-0.8955
PM7_Electronigativity_ev	0.8955
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	0.09552355568790948
OPENEYE_Name	3,4-dihydroxy-5-methoxy-benzoate
SMILES	c1c(cc(c(c1O)O)OC)C(=O)[O-]
Canonical_SMILES	COc1cc(cc(c1O)O)C(=O)O
InChI	1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O5/q-1
InChI_3D	1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,11,12,9,10,13/E:(11,12)/F:m/E:m/rA:20nCCCCCCCCO-OOOOHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s7;d7;s4;s6;s5s8;s1;s2;s8;s8;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI19950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19950.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19950.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19950.sdf