CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182980_s0 (97870)

Formula C₁₃H₂₀O₂

MW 208.3

InChIKey AXQMCYYCOKLZPP-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 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 2.45

logP 2.8694

PSA 26.3

MR 60.966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.38549

PM7_Total_Energy_ev -2457.94466

PM7_Electronic_Energy_ev -17271.56097

PM7_Dipole_Debye 5.04689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 235.6

PM7_COSMO_Volue_cubic_ang 277.56

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.704

PM7_Global_Hardness_ev 4.852

PM7_Global_Softness_ev 0.20610057708161583

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.213

PM7_Electrophilicity_ev 2.458105523495466

OPENEYE_Name (2~{R},5~{S})-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one

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

Canonical_SMILES C[C@@H]1CC[C@@]2(O1)C(=CC(=O)CC2(C)C)C

InChI 1/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3

InChI_3D 1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3/t10-,13-/m1/s1

AuxInfo 1/0/N:10,11,12,13,5,6,1,4,2,7,3,9,8,14,15/E:(3,4)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;s2s6;s4s8;s2;s7;s9;s9;d3;s7s8;s1;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.5073,-.869,0;1.5163,-.869,0;;.5073,.8746,0;3.57,.5074,0;2.6088,.8144,0;3.575,-.5016,0;2.0197,-.0049,0;1.5163,.8746,0;2.3883,-2.3863,0;3.7878,-1.4787,0;1.2146,2.5984,0;3.1623,1.469,0;-1,-.0014,0;2.617,-.8182,0;.2583,-1.3026,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;4.072,-.4469,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;2.9924,1.9393,0;3.3321,.9988,0;3.6325,1.6389,0;

Duplicates ChEBI182980_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182980_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182980_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182980_s0.sdf

Formula	C₁₃H₂₀O₂
MW	208.3
InChIKey	AXQMCYYCOKLZPP-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	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	2.45
logP	2.8694
PSA	26.3
MR	60.966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.38549
PM7_Total_Energy_ev	-2457.94466
PM7_Electronic_Energy_ev	-17271.56097
PM7_Dipole_Debye	5.04689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	235.6
PM7_COSMO_Volue_cubic_ang	277.56
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.704
PM7_Global_Hardness_ev	4.852
PM7_Global_Softness_ev	0.20610057708161583
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.213
PM7_Electrophilicity_ev	2.458105523495466
OPENEYE_Name	(2~{R},5~{S})-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
SMILES	C1=C(C2(CCC(O2)C)C(CC1=O)(C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@]2(O1)C(=CC(=O)CC2(C)C)C
InChI	1/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3
InChI_3D	1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3/t10-,13-/m1/s1
AuxInfo	1/0/N:10,11,12,13,5,6,1,4,2,7,3,9,8,14,15/E:(3,4)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;s2s6;s4s8;s2;s7;s9;s9;d3;s7s8;s1;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.5073,-.869,0;1.5163,-.869,0;;.5073,.8746,0;3.57,.5074,0;2.6088,.8144,0;3.575,-.5016,0;2.0197,-.0049,0;1.5163,.8746,0;2.3883,-2.3863,0;3.7878,-1.4787,0;1.2146,2.5984,0;3.1623,1.469,0;-1,-.0014,0;2.617,-.8182,0;.2583,-1.3026,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;4.072,-.4469,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;2.9924,1.9393,0;3.3321,.9988,0;3.6325,1.6389,0;
Duplicates	ChEBI182980_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182980_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182980_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182980_s0.sdf