CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101078 (1148)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey VIONWMVCBJBNIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.2942

PSA 80.92

MR 68.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.41097

PM7_Total_Energy_ev -3090.1467

PM7_Electronic_Energy_ev -18530.31216

PM7_Dipole_Debye 2.39324

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 275.43

PM7_COSMO_Volue_cubic_ang 293.76

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 2.4654019249645547

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

SMILES c1c(cc(cc1O)O)CCc2cc(cc(c2)O)O

Canonical_SMILES Oc1cc(CCc2cc(O)cc(c2)O)cc(c1)O

InChI 1/C14H14O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8,15-18H,1-2H2

InChI_3D 1S/C14H14O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8,15-18H,1-2H2

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/rA:32nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.8675,1.5027,0;-4.3309,-.5088,0;-3.4634,-2.0115,0;.8675,1.5027,0;-5.1984,-2.0115,0;-.8675,.4975,0;-3.4634,-1.0063,0;.8675,.4975,0;0,2.0104,0;-5.1984,-1.0063,0;-4.3309,-2.5192,0;-1.7328,-.0038,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-6.0637,-.505,0;-4.3309,-3.5192,0;0,-.5,0;-1.3012,1.7514,0;-4.3309,-.0088,0;-3.0296,-2.2602,0;1.3012,1.7514,0;-5.6321,-2.2602,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.1662,.2456,0;-.433,3.2604,0;-6.4971,-.7544,0;-3.8979,-3.7692,0;

Duplicates CHEMBL101078

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101078.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	VIONWMVCBJBNIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.2942
PSA	80.92
MR	68.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.41097
PM7_Total_Energy_ev	-3090.1467
PM7_Electronic_Energy_ev	-18530.31216
PM7_Dipole_Debye	2.39324
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	275.43
PM7_COSMO_Volue_cubic_ang	293.76
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	2.4654019249645547
OPENEYE_Name	5-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCc2cc(cc(c2)O)O
Canonical_SMILES	Oc1cc(CCc2cc(O)cc(c2)O)cc(c1)O
InChI	1/C14H14O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8,15-18H,1-2H2
InChI_3D	1S/C14H14O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8,15-18H,1-2H2
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/rA:32nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.8675,1.5027,0;-4.3309,-.5088,0;-3.4634,-2.0115,0;.8675,1.5027,0;-5.1984,-2.0115,0;-.8675,.4975,0;-3.4634,-1.0063,0;.8675,.4975,0;0,2.0104,0;-5.1984,-1.0063,0;-4.3309,-2.5192,0;-1.7328,-.0038,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-6.0637,-.505,0;-4.3309,-3.5192,0;0,-.5,0;-1.3012,1.7514,0;-4.3309,-.0088,0;-3.0296,-2.2602,0;1.3012,1.7514,0;-5.6321,-2.2602,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.1662,.2456,0;-.433,3.2604,0;-6.4971,-.7544,0;-3.8979,-3.7692,0;
Duplicates	CHEMBL101078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101078.sdf