CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32807 (10396)

Formula C₈H₈O₄

MW 168.15

InChIKey AMKYESDOVDKZKV-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

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 -0.17

logP 1.1044

PSA 77.76

MR 42.4133

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.91847

PM7_Total_Energy_ev -2272.34633

PM7_Electronic_Energy_ev -11186.9989

PM7_Dipole_Debye 3.11723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 185.63

PM7_COSMO_Volue_cubic_ang 188.95

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 9.19

PM7_Global_Hardness_ev 4.595

PM7_Global_Softness_ev 0.2176278563656148

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.14875

PM7_Electrophilicity_ev 2.73342154515778

OPENEYE_Name 2,4-dihydroxy-6-methyl-benzoic acid

SMILES c1c(c(c(cc1O)O)C(=O)O)C

Canonical_SMILES Oc1cc(C)c(c(c1)O)C(=O)O

InChI 1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,4,5,6,3,7,10,11,9,12/E:(11,12)/F:8,1,2,4,5,6,3,7,10,11,12,9/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;d7;s5;s6;s7;s1;s2;s8;s8;s8;s10;s11;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates ChEBI32807

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32807.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	AMKYESDOVDKZKV-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
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	-0.17
logP	1.1044
PSA	77.76
MR	42.4133
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.91847
PM7_Total_Energy_ev	-2272.34633
PM7_Electronic_Energy_ev	-11186.9989
PM7_Dipole_Debye	3.11723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	185.63
PM7_COSMO_Volue_cubic_ang	188.95
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	9.19
PM7_Global_Hardness_ev	4.595
PM7_Global_Softness_ev	0.2176278563656148
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.14875
PM7_Electrophilicity_ev	2.73342154515778
OPENEYE_Name	2,4-dihydroxy-6-methyl-benzoic acid
SMILES	c1c(c(c(cc1O)O)C(=O)O)C
Canonical_SMILES	Oc1cc(C)c(c(c1)O)C(=O)O
InChI	1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,4,5,6,3,7,10,11,9,12/E:(11,12)/F:8,1,2,4,5,6,3,7,10,11,12,9/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;d7;s5;s6;s7;s1;s2;s8;s8;s8;s10;s11;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	ChEBI32807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32807.sdf