CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4395 (1737)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey QNLYZTMYRVYPMN-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 -98.66281

PM7_Total_Energy_ev -2794.55679

PM7_Electronic_Energy_ev -17513.67372

PM7_Dipole_Debye 1.25704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 252.58

PM7_COSMO_Volue_cubic_ang 283.93

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.245721021611002

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

SMILES c1ccc(c(c1)CCc2cc(cc(c2)O)O)O

Canonical_SMILES Oc1cc(CCc2ccccc2O)cc(c1)O

InChI 1/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2

InChI_3D 1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2

AuxInfo 1/0/N:1,2,3,4,14,13,5,6,7,9,8,11,12,10,16,17,15/E:(7,8)(12,13)(15,16)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;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;4.3353,2.4937,0;3.4744,4.0002,0;5.2094,3.9926,0;.8675,1.5027,0;3.47,2.995,0;0,2.0104,0;5.205,2.9874,0;4.3441,4.5041,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;6.0681,2.4823,0;4.3485,5.5041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3331,1.9937,0;3.0418,4.2508,0;5.6442,4.2394,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;6.5025,2.7298,0;3.9166,5.756,0;

Duplicates ChEBI4395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4395.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	QNLYZTMYRVYPMN-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	-98.66281
PM7_Total_Energy_ev	-2794.55679
PM7_Electronic_Energy_ev	-17513.67372
PM7_Dipole_Debye	1.25704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	252.58
PM7_COSMO_Volue_cubic_ang	283.93
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.245721021611002
OPENEYE_Name	5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol
SMILES	c1ccc(c(c1)CCc2cc(cc(c2)O)O)O
Canonical_SMILES	Oc1cc(CCc2ccccc2O)cc(c1)O
InChI	1/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2
InChI_3D	1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2
AuxInfo	1/0/N:1,2,3,4,14,13,5,6,7,9,8,11,12,10,16,17,15/E:(7,8)(12,13)(15,16)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;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;4.3353,2.4937,0;3.4744,4.0002,0;5.2094,3.9926,0;.8675,1.5027,0;3.47,2.995,0;0,2.0104,0;5.205,2.9874,0;4.3441,4.5041,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;6.0681,2.4823,0;4.3485,5.5041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3331,1.9937,0;3.0418,4.2508,0;5.6442,4.2394,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;6.5025,2.7298,0;3.9166,5.756,0;
Duplicates	ChEBI4395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4395.sdf