CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177873 (94116)

Formula C₁₃H₂₀O₃

MW 224.3

InChIKey QMXLZUOHZGYGDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 1.5888

PSA 57.53

MR 63.0246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.67873

PM7_Total_Energy_ev -2752.12819

PM7_Electronic_Energy_ev -18578.30171

PM7_Dipole_Debye 2.67105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 258.88

PM7_COSMO_Volue_cubic_ang 297.63

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.712098771051434

OPENEYE_Name 4-[(2~{R},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]but-3-en-2-one

SMILES C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=O)C

Canonical_SMILES CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O

InChI 1/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3

InChI_3D 1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6-,10+,13-/m1/s1

AuxInfo 1/0/N:10,11,12,13,3,1,5,6,4,7,2,8,9,14,15,16/E:(2,3)/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;s3;;;s5s6;s2s5;s2s6;s4;s8;s8;s9;d4;s7;s9;s3;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:.8675,2.5129,0;.8675,1.5129,0;.8675,3.5129,0;1.7335,4.0129,0;;1.735,0,0;.8675,-.4975,0;0,1.0052,0;1.735,1.0052,0;1.7335,5.0129,0;-1.7228,.6979,0;-.3457,1.9435,0;2.0807,1.9435,0;2.5996,3.5129,0;1.9911,-1.8392,0;3.4578,.6979,0;.4345,3.7629,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;.5465,-.8808,0;1.2335,5.0129,0;2.2335,5.0129,0;1.7335,5.5129,0;-1.635,.2057,0;-2.215,.6101,0;-1.8106,1.1902,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;1.8196,-2.3088,0;3.78,1.0803,0;

Duplicates ChEBI177873

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177873.sdf

Formula	C₁₃H₂₀O₃
MW	224.3
InChIKey	QMXLZUOHZGYGDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	1.5888
PSA	57.53
MR	63.0246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.67873
PM7_Total_Energy_ev	-2752.12819
PM7_Electronic_Energy_ev	-18578.30171
PM7_Dipole_Debye	2.67105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	258.88
PM7_COSMO_Volue_cubic_ang	297.63
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.712098771051434
OPENEYE_Name	4-[(2~{R},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]but-3-en-2-one
SMILES	C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=O)C
Canonical_SMILES	CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O
InChI	1/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3
InChI_3D	1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6-,10+,13-/m1/s1
AuxInfo	1/0/N:10,11,12,13,3,1,5,6,4,7,2,8,9,14,15,16/E:(2,3)/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;s3;;;s5s6;s2s5;s2s6;s4;s8;s8;s9;d4;s7;s9;s3;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:.8675,2.5129,0;.8675,1.5129,0;.8675,3.5129,0;1.7335,4.0129,0;;1.735,0,0;.8675,-.4975,0;0,1.0052,0;1.735,1.0052,0;1.7335,5.0129,0;-1.7228,.6979,0;-.3457,1.9435,0;2.0807,1.9435,0;2.5996,3.5129,0;1.9911,-1.8392,0;3.4578,.6979,0;.4345,3.7629,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;.5465,-.8808,0;1.2335,5.0129,0;2.2335,5.0129,0;1.7335,5.5129,0;-1.635,.2057,0;-2.215,.6101,0;-1.8106,1.1902,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;1.8196,-2.3088,0;3.78,1.0803,0;
Duplicates	ChEBI177873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177873.sdf