CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17185 (6207)

Formula C₇H₈O₃

MW 140.14

InChIKey GIGNQZIJYUEWTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 1.1118

PSA 60.69

MR 37.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.02929

PM7_Total_Energy_ev -1853.64943

PM7_Electronic_Energy_ev -8522.34511

PM7_Dipole_Debye 2.89294

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 165.33

PM7_COSMO_Volue_cubic_ang 162.42

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.2902887971698114

OPENEYE_Name 6-methylbenzene-1,2,4-triol

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

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

InChI 1/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3

InChI_3D 1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;.433,-1.25,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI17185

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17185.sdf

Formula	C₇H₈O₃
MW	140.14
InChIKey	GIGNQZIJYUEWTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	1.1118
PSA	60.69
MR	37.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.02929
PM7_Total_Energy_ev	-1853.64943
PM7_Electronic_Energy_ev	-8522.34511
PM7_Dipole_Debye	2.89294
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	165.33
PM7_COSMO_Volue_cubic_ang	162.42
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.2902887971698114
OPENEYE_Name	6-methylbenzene-1,2,4-triol
SMILES	c1c(c(c(cc1O)O)O)C
Canonical_SMILES	Oc1cc(C)c(c(c1)O)O
InChI	1/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3
InChI_3D	1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;.433,-1.25,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI17185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17185.sdf