CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184196 (98924)

Formula C₁₃H₂₀O₂

MW 208.3

InChIKey SKBCVUCDJRKPAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.0307

PSA 40.46

MR 61.2706

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.84913

PM7_Total_Energy_ev -2457.22305

PM7_Electronic_Energy_ev -17337.75585

PM7_Dipole_Debye 1.22871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 231.66

PM7_COSMO_Volue_cubic_ang 276.9

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 10.329

PM7_Global_Hardness_ev 5.1645

PM7_Global_Softness_ev 0.1936295866008326

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.291125

PM7_Electrophilicity_ev 1.7905218559395875

OPENEYE_Name (1~{R},2~{R},7~{a}~{R})-1,4,4,7~{a}-tetramethyl-2,5-dihydroindene-1,2-diol

SMILES C1=CC2(C(=CC(C2(C)O)O)C(C1)(C)C)C

Canonical_SMILES O[C@@H]1C=C2[C@@]([C@@]1(C)O)(C)C=CCC2(C)C

InChI 1/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3

InChI_3D 1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3/t10-,12-,13+/m1/s1

AuxInfo 1/0/N:11,12,10,13,1,5,2,3,4,6,8,7,9,14,15/E:(1,2)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2s4;s4s5;s6s7;s7;s8;s8;s9;s6;s9;s1;s2;s3;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;.868,-.4979,0;2.6938,1.3168,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;2.6938,-.3126,0;.871,.5004,0;-.2595,2.8521,0;1.9955,2.8521,0;2.287,-1.2261,0;4.0289,1.1714,0;4.2093,-1.1877,0;-.4327,-.2506,0;.8677,-.9979,0;2.8483,1.7923,0;-.4922,.918,0;-.1728,1.475,0;3.6574,.1676,0;1.1218,.9329,0;.6201,.0679,0;.4384,.7513,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.6131,3.1742,0;2.3779,2.53,0;2.3176,3.2345,0;2.7438,-1.4295,0;1.8302,-1.0227,0;2.0836,-1.6829,0;3.9249,1.6605,0;4.2093,-1.6877,0;

Duplicates ChEBI184196

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184196.sdf

Formula	C₁₃H₂₀O₂
MW	208.3
InChIKey	SKBCVUCDJRKPAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.0307
PSA	40.46
MR	61.2706
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.84913
PM7_Total_Energy_ev	-2457.22305
PM7_Electronic_Energy_ev	-17337.75585
PM7_Dipole_Debye	1.22871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	231.66
PM7_COSMO_Volue_cubic_ang	276.9
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	10.329
PM7_Global_Hardness_ev	5.1645
PM7_Global_Softness_ev	0.1936295866008326
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.291125
PM7_Electrophilicity_ev	1.7905218559395875
OPENEYE_Name	(1~{R},2~{R},7~{a}~{R})-1,4,4,7~{a}-tetramethyl-2,5-dihydroindene-1,2-diol
SMILES	C1=CC2(C(=CC(C2(C)O)O)C(C1)(C)C)C
Canonical_SMILES	O[C@@H]1C=C2[C@@]([C@@]1(C)O)(C)C=CCC2(C)C
InChI	1/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3
InChI_3D	1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3/t10-,12-,13+/m1/s1
AuxInfo	1/0/N:11,12,10,13,1,5,2,3,4,6,8,7,9,14,15/E:(1,2)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2s4;s4s5;s6s7;s7;s8;s8;s9;s6;s9;s1;s2;s3;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;.868,-.4979,0;2.6938,1.3168,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;2.6938,-.3126,0;.871,.5004,0;-.2595,2.8521,0;1.9955,2.8521,0;2.287,-1.2261,0;4.0289,1.1714,0;4.2093,-1.1877,0;-.4327,-.2506,0;.8677,-.9979,0;2.8483,1.7923,0;-.4922,.918,0;-.1728,1.475,0;3.6574,.1676,0;1.1218,.9329,0;.6201,.0679,0;.4384,.7513,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.6131,3.1742,0;2.3779,2.53,0;2.3176,3.2345,0;2.7438,-1.4295,0;1.8302,-1.0227,0;2.0836,-1.6829,0;3.9249,1.6605,0;4.2093,-1.6877,0;
Duplicates	ChEBI184196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184196.sdf