CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189226 (2531288)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey AYFBPOLMXLMEPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.6454

PSA 26.3

MR 60.492

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.38897

PM7_Total_Energy_ev -2430.12389

PM7_Electronic_Energy_ev -16588.77129

PM7_Dipole_Debye 4.99651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 231.56

PM7_COSMO_Volue_cubic_ang 271.29

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 2.5320804730012556

OPENEYE_Name (2~{S},5~{S})-2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one

SMILES C1=C(C2(C=CC(O2)C)C(CC1=O)(C)C)C

Canonical_SMILES O=C1C=C(C)[C@@]2(C(C1)(C)C)C=C[C@@H](O2)C

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

InChI_3D 1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5-7,10H,8H2,1-4H3/t10-,13+/m0/s1

AuxInfo 1/0/N:10,11,12,13,2,3,1,6,4,7,5,9,8,14,15/E:(3,4)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s5;s2;s3s4;s6s8;s4;s7;s9;s9;d5;s7s8;s1;s2;s3;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.5073,-.869,0;3.575,-.5016,0;2.617,-.8182,0;1.5163,-.869,0;;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;1.5163,.8746,0;2.3883,-2.3863,0;5.3113,.3331,0;1.2146,2.5984,0;2.4568,1.2143,0;-1,-.0014,0;2.6088,.8144,0;.2583,-1.3026,0;3.981,-.7935,0;2.4649,-1.2945,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;2.287,1.6845,0;2.6267,.744,0;2.9271,1.3841,0;

Duplicates CHEMBL5189226

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189226.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	AYFBPOLMXLMEPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.6454
PSA	26.3
MR	60.492
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.38897
PM7_Total_Energy_ev	-2430.12389
PM7_Electronic_Energy_ev	-16588.77129
PM7_Dipole_Debye	4.99651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	231.56
PM7_COSMO_Volue_cubic_ang	271.29
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	2.5320804730012556
OPENEYE_Name	(2~{S},5~{S})-2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one
SMILES	C1=C(C2(C=CC(O2)C)C(CC1=O)(C)C)C
Canonical_SMILES	O=C1C=C(C)[C@@]2(C(C1)(C)C)C=C[C@@H](O2)C
InChI	1/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5-7,10H,8H2,1-4H3
InChI_3D	1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5-7,10H,8H2,1-4H3/t10-,13+/m0/s1
AuxInfo	1/0/N:10,11,12,13,2,3,1,6,4,7,5,9,8,14,15/E:(3,4)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s5;s2;s3s4;s6s8;s4;s7;s9;s9;d5;s7s8;s1;s2;s3;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.5073,-.869,0;3.575,-.5016,0;2.617,-.8182,0;1.5163,-.869,0;;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;1.5163,.8746,0;2.3883,-2.3863,0;5.3113,.3331,0;1.2146,2.5984,0;2.4568,1.2143,0;-1,-.0014,0;2.6088,.8144,0;.2583,-1.3026,0;3.981,-.7935,0;2.4649,-1.2945,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;2.287,1.6845,0;2.6267,.744,0;2.9271,1.3841,0;
Duplicates	CHEMBL5189226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189226.sdf