CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1387_s0 (324)

Formula C₈H₁₀O₄

MW 170.16

InChIKey MTVWFVDWRVYDOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP 0.1235

PSA 80.92

MR 42.5846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.55005

PM7_Total_Energy_ev -2298.41555

PM7_Electronic_Energy_ev -11512.36622

PM7_Dipole_Debye 1.32461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 193.74

PM7_COSMO_Volue_cubic_ang 196.49

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.415830002303882

OPENEYE_Name 4-[(1~{R})-1,2-dihydroxyethyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(CO)O)O)O

Canonical_SMILES OC[C@@H](c1ccc(c(c1)O)O)O

InChI 1/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

InChI_3D 1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,11,9,10,12/rA:22cCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s5;s6;s7;s8;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates ChEBI1387_s0;ChEBI182967

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1387_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1387_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1387_s0.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	MTVWFVDWRVYDOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	0.1235
PSA	80.92
MR	42.5846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.55005
PM7_Total_Energy_ev	-2298.41555
PM7_Electronic_Energy_ev	-11512.36622
PM7_Dipole_Debye	1.32461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	193.74
PM7_COSMO_Volue_cubic_ang	196.49
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.415830002303882
OPENEYE_Name	4-[(1~{R})-1,2-dihydroxyethyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(CO)O)O)O
Canonical_SMILES	OC[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
InChI_3D	1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,11,9,10,12/rA:22cCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s5;s6;s7;s8;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	ChEBI1387_s0;ChEBI182967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1387_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1387_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1387_s0.sdf