CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16323 (5560)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey WKFUDLTXRQQGHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.2233

PSA 40.46

MR 64.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.05247

PM7_Total_Energy_ev -2430.80427

PM7_Electronic_Energy_ev -15370.05595

PM7_Dipole_Debye 0.1732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 256.18

PM7_COSMO_Volue_cubic_ang 274.81

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.0474478118417974

OPENEYE_Name 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol

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

Canonical_SMILES CC(=CCc1cc(O)c(c(c1O)C)C)C

InChI 1/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3

InChI_3D 1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3

AuxInfo 1/0/N:11,12,9,10,7,13,1,8,3,4,2,5,6,14,15/E:(1,2)/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s3;s4;s8;s8;s2s7;s5;s6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;1.7328,-.0038,0;1.735,2.0001,0;-4.3345,2.4925,0;-3.4641,.995,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-2.604,2.9976,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;-1.4863,2.4339,0;-1.9837,1.5664,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI16323;ChEBI62192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16323.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	WKFUDLTXRQQGHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.2233
PSA	40.46
MR	64.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.05247
PM7_Total_Energy_ev	-2430.80427
PM7_Electronic_Energy_ev	-15370.05595
PM7_Dipole_Debye	0.1732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	256.18
PM7_COSMO_Volue_cubic_ang	274.81
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.0474478118417974
OPENEYE_Name	2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol
SMILES	c1c(c(c(c(c1O)C)C)O)CC=C(C)C
Canonical_SMILES	CC(=CCc1cc(O)c(c(c1O)C)C)C
InChI	1/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3
InChI_3D	1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3
AuxInfo	1/0/N:11,12,9,10,7,13,1,8,3,4,2,5,6,14,15/E:(1,2)/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s3;s4;s8;s8;s2s7;s5;s6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;1.7328,-.0038,0;1.735,2.0001,0;-4.3345,2.4925,0;-3.4641,.995,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-2.604,2.9976,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;-1.4863,2.4339,0;-1.9837,1.5664,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI16323;ChEBI62192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16323.sdf