CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194062 (107400)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey PEGAKBAEWICPOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.5875

PSA 69.92

MR 61.8618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.72299

PM7_Total_Energy_ev -2870.65679

PM7_Electronic_Energy_ev -17389.65348

PM7_Dipole_Debye 1.74287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 259.63

PM7_COSMO_Volue_cubic_ang 276.96

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 2.056002001754963

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

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

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

InChI 1/C12H16O4/c1-8(7-13)3-4-10-11(14)5-9(16-2)6-12(10)15/h3,5-6,13-15H,4,7H2,1-2H3

InChI_3D 1S/C12H16O4/c1-8(7-13)3-4-10-11(14)5-9(16-2)6-12(10)15/h3,5-6,13-15H,4,7H2,1-2H3/b8-3+

AuxInfo 1/0/N:9,10,7,11,1,2,12,8,4,3,5,6,15,13,14,16/E:(5,6)(11,12)(14,15)/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;s8;;s3s7;s8;s5;s6;s12;s4s10;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;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;-1.7313,-1.0038,0;1.735,2.0001,0;3.4641,.995,0;1.7328,-.0038,0;0,3.0104,0;3.4611,-.005,0;-1.7328,-.0038,0;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;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;2.1662,.2456,0;-.433,3.2604,0;3.8934,-.2562,0;

Duplicates ChEBI194062

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194062.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	PEGAKBAEWICPOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.5875
PSA	69.92
MR	61.8618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.72299
PM7_Total_Energy_ev	-2870.65679
PM7_Electronic_Energy_ev	-17389.65348
PM7_Dipole_Debye	1.74287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	259.63
PM7_COSMO_Volue_cubic_ang	276.96
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	2.056002001754963
OPENEYE_Name	2-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-5-methoxy-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CC=C(C)CO)O)OC
Canonical_SMILES	OC/C(=C/Cc1c(O)cc(cc1O)OC)/C
InChI	1/C12H16O4/c1-8(7-13)3-4-10-11(14)5-9(16-2)6-12(10)15/h3,5-6,13-15H,4,7H2,1-2H3
InChI_3D	1S/C12H16O4/c1-8(7-13)3-4-10-11(14)5-9(16-2)6-12(10)15/h3,5-6,13-15H,4,7H2,1-2H3/b8-3+
AuxInfo	1/0/N:9,10,7,11,1,2,12,8,4,3,5,6,15,13,14,16/E:(5,6)(11,12)(14,15)/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;s8;;s3s7;s8;s5;s6;s12;s4s10;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;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;-1.7313,-1.0038,0;1.735,2.0001,0;3.4641,.995,0;1.7328,-.0038,0;0,3.0104,0;3.4611,-.005,0;-1.7328,-.0038,0;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;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;2.1662,.2456,0;-.433,3.2604,0;3.8934,-.2562,0;
Duplicates	ChEBI194062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194062.sdf