CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194001 (107340)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey IAWIULQCZQFYNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 1.2845

PSA 80.92

MR 57.3928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.28592

PM7_Total_Energy_ev -2721.16493

PM7_Electronic_Energy_ev -15710.60987

PM7_Dipole_Debye 0.76806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 240.07

PM7_COSMO_Volue_cubic_ang 255.49

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 2.2182704985241064

OPENEYE_Name 2-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]benzene-1,3,5-triol

SMILES c1c(cc(c(c1O)CC=C(C)CO)O)O

Canonical_SMILES OC/C(=C/Cc1c(O)cc(cc1O)O)/C

InChI 1/C11H14O4/c1-7(6-12)2-3-9-10(14)4-8(13)5-11(9)15/h2,4-5,12-15H,3,6H2,1H3

InChI_3D 1S/C11H14O4/c1-7(6-12)2-3-9-10(14)4-8(13)5-11(9)15/h2,4-5,12-15H,3,6H2,1H3/b7-2+

AuxInfo 1/0/N:9,7,10,1,2,11,8,4,3,5,6,15,12,13,14/E:(4,5)(10,11)(14,15)/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;s8;s3s7;s8;s4;s5;s6;s11;s1;s2;s7;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;1.735,2.0001,0;3.4641,.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.4611,-.005,0;0,-.5,0;-1.3012,1.7514,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.8934,-.2562,0;

Duplicates ChEBI194001;ChEBI194061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194001.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	IAWIULQCZQFYNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	1.2845
PSA	80.92
MR	57.3928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.28592
PM7_Total_Energy_ev	-2721.16493
PM7_Electronic_Energy_ev	-15710.60987
PM7_Dipole_Debye	0.76806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	240.07
PM7_COSMO_Volue_cubic_ang	255.49
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	2.2182704985241064
OPENEYE_Name	2-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]benzene-1,3,5-triol
SMILES	c1c(cc(c(c1O)CC=C(C)CO)O)O
Canonical_SMILES	OC/C(=C/Cc1c(O)cc(cc1O)O)/C
InChI	1/C11H14O4/c1-7(6-12)2-3-9-10(14)4-8(13)5-11(9)15/h2,4-5,12-15H,3,6H2,1H3
InChI_3D	1S/C11H14O4/c1-7(6-12)2-3-9-10(14)4-8(13)5-11(9)15/h2,4-5,12-15H,3,6H2,1H3/b7-2+
AuxInfo	1/0/N:9,7,10,1,2,11,8,4,3,5,6,15,12,13,14/E:(4,5)(10,11)(14,15)/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;s8;s3s7;s8;s4;s5;s6;s11;s1;s2;s7;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;1.735,2.0001,0;3.4641,.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.4611,-.005,0;0,-.5,0;-1.3012,1.7514,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.8934,-.2562,0;
Duplicates	ChEBI194001;ChEBI194061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194001.sdf