CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6567 (2906)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey GFSQDOUEUWXRSL-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.5812

PSA 77.76

MR 71.7073

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.18825

PM7_Total_Energy_ev -3212.84182

PM7_Electronic_Energy_ev -20399.84683

PM7_Dipole_Debye 2.97703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 279.25

PM7_COSMO_Volue_cubic_ang 308.08

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.7176984371300024

OPENEYE_Name 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid

SMILES c1cc(c(c(c1)O)C(=O)O)CCc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)CCc1cccc(c1C(=O)O)O

InChI 1/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)

AuxInfo 1/1/N:1,2,5,14,3,4,15,6,7,9,10,11,12,8,13,17,18,16,19/E:(5,6)(8,9)(18,19)/F:1,2,5,14,3,4,15,6,7,9,10,11,12,8,13,17,18,19,16/E:(5,6)(8,9)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s8;s9;s10s14;d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s18;s19;/rC:-.8675,.4975,0;;4.3287,-.505,0;3.459,-2.0063,0;-.8675,1.5027,0;5.1985,-1.0089,0;4.3288,-2.5102,0;.8675,1.5027,0;3.4634,-1.0063,0;.8675,.4975,0;5.203,-2.014,0;0,2.0104,0;1.735,2.0001,0;2.5981,-.505,0;1.7328,-.0038,0;2.5995,1.4976,0;6.0683,-2.5152,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;4.3287,-.005,0;3.0253,-2.255,0;-1.3012,1.7514,0;5.6312,-.7582,0;4.3266,-3.0101,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;6.5017,-2.2659,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI6567

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6567.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	GFSQDOUEUWXRSL-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.5812
PSA	77.76
MR	71.7073
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.18825
PM7_Total_Energy_ev	-3212.84182
PM7_Electronic_Energy_ev	-20399.84683
PM7_Dipole_Debye	2.97703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	279.25
PM7_COSMO_Volue_cubic_ang	308.08
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.7176984371300024
OPENEYE_Name	2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)O)CCc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)CCc1cccc(c1C(=O)O)O
InChI	1/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
AuxInfo	1/1/N:1,2,5,14,3,4,15,6,7,9,10,11,12,8,13,17,18,16,19/E:(5,6)(8,9)(18,19)/F:1,2,5,14,3,4,15,6,7,9,10,11,12,8,13,17,18,19,16/E:(5,6)(8,9)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s8;s9;s10s14;d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s18;s19;/rC:-.8675,.4975,0;;4.3287,-.505,0;3.459,-2.0063,0;-.8675,1.5027,0;5.1985,-1.0089,0;4.3288,-2.5102,0;.8675,1.5027,0;3.4634,-1.0063,0;.8675,.4975,0;5.203,-2.014,0;0,2.0104,0;1.735,2.0001,0;2.5981,-.505,0;1.7328,-.0038,0;2.5995,1.4976,0;6.0683,-2.5152,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;4.3287,-.005,0;3.0253,-2.255,0;-1.3012,1.7514,0;5.6312,-.7582,0;4.3266,-3.0101,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;6.5017,-2.2659,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI6567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6567.sdf