CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5325 (2250)

Formula C₇H₈O₃

MW 140.14

InChIKey PUZSUVGRVHEUQO-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.5901

PSA 60.69

MR 36.6158

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.96496

PM7_Total_Energy_ev -1853.47313

PM7_Electronic_Energy_ev -8440.11676

PM7_Dipole_Debye 1.87776

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 166.03

PM7_COSMO_Volue_cubic_ang 161.87

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.3527735914676557

OPENEYE_Name 2-(hydroxymethyl)benzene-1,4-diol

SMILES c1cc(c(cc1O)CO)O

Canonical_SMILES OCc1cc(O)ccc1O

InChI 1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2

InChI_3D 1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2

AuxInfo 1/0/N:1,2,3,7,4,5,6,10,8,9/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s7;s1;s2;s3;s7;s7;s8;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,-1.25,0;-.433,3.2604,0;2.604,2.9976,0;

Duplicates ChEBI5325

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5325.sdf

Formula	C₇H₈O₃
MW	140.14
InChIKey	PUZSUVGRVHEUQO-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.5901
PSA	60.69
MR	36.6158
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.96496
PM7_Total_Energy_ev	-1853.47313
PM7_Electronic_Energy_ev	-8440.11676
PM7_Dipole_Debye	1.87776
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	166.03
PM7_COSMO_Volue_cubic_ang	161.87
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.3527735914676557
OPENEYE_Name	2-(hydroxymethyl)benzene-1,4-diol
SMILES	c1cc(c(cc1O)CO)O
Canonical_SMILES	OCc1cc(O)ccc1O
InChI	1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
InChI_3D	1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
AuxInfo	1/0/N:1,2,3,7,4,5,6,10,8,9/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s7;s1;s2;s3;s7;s7;s8;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,-1.25,0;-.433,3.2604,0;2.604,2.9976,0;
Duplicates	ChEBI5325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5325.sdf