CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4582 (1826)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey HITJFUSPLYBJPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

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 1.34

logP 2.5886

PSA 60.69

MR 66.771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.07871

PM7_Total_Energy_ev -2794.64059

PM7_Electronic_Energy_ev -16601.61918

PM7_Dipole_Debye 0.16793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 266.06

PM7_COSMO_Volue_cubic_ang 282.98

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.350205001101564

OPENEYE_Name 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

SMILES c1cc(ccc1CCc2cc(cc(c2)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCc1cc(O)cc(c1)O

InChI 1/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

InChI_3D 1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(13,14)(16,17)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-3.5013,0;.8698,-3.5039,0;.0001,-5.0052,0;;0,-3,0;0,2.0104,0;-.8697,-4.5013,0;.8743,-4.509,0;0,-1,0;0,-2,0;0,3.0104,0;-1.7372,-4.9988,0;1.7396,-5.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-3.2506,0;1.3024,-3.2532,0;-.0021,-5.5052,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;-1.7386,-5.4988,0;2.1729,-4.7609,0;

Duplicates ChEBI4582

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4582.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	HITJFUSPLYBJPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
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	1.34
logP	2.5886
PSA	60.69
MR	66.771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.07871
PM7_Total_Energy_ev	-2794.64059
PM7_Electronic_Energy_ev	-16601.61918
PM7_Dipole_Debye	0.16793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	266.06
PM7_COSMO_Volue_cubic_ang	282.98
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.350205001101564
OPENEYE_Name	5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
SMILES	c1cc(ccc1CCc2cc(cc(c2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCc1cc(O)cc(c1)O
InChI	1/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
InChI_3D	1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(13,14)(16,17)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-3.5013,0;.8698,-3.5039,0;.0001,-5.0052,0;;0,-3,0;0,2.0104,0;-.8697,-4.5013,0;.8743,-4.509,0;0,-1,0;0,-2,0;0,3.0104,0;-1.7372,-4.9988,0;1.7396,-5.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-3.2506,0;1.3024,-3.2532,0;-.0021,-5.5052,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;-1.7386,-5.4988,0;2.1729,-4.7609,0;
Duplicates	ChEBI4582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4582.sdf