CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8690 (3902)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey BBIDMUQZCCGABN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.1909

PSA 43.37

MR 66.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.21554

PM7_Total_Energy_ev -2999.01904

PM7_Electronic_Energy_ev -22755.88775

PM7_Dipole_Debye 5.17257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev 0.515

PM7_COSMO_Area_square_ang 245.08

PM7_COSMO_Volue_cubic_ang 298.74

PM7_Electron_Affinity_ev -0.515

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 2.202621704418864

OPENEYE_Name (1~{S},2~{S},5~{R},9~{S},12~{S})-13,13-dimethyl-7-oxatetracyclo[7.5.0.0^{1,5}.0^{2,12}]tetradecane-4,8-dione

SMILES C1(=O)CC2C3CCC4C2(C1COC4=O)CC3(C)C

Canonical_SMILES O=C1OC[C@H]2[C@]34[C@@H]1CC[C@@H]([C@@H]4CC2=O)C(C3)(C)C

InChI 1/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3

InChI_3D 1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1

AuxInfo 1/0/N:14,15,5,4,3,7,6,11,9,10,8,1,2,13,12,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s1s7;s2s4;s3;s5s10;s6s8s9s10;s6s11;s13;s13;d1;d2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;-2.1254,-1.8662,0;-.309,-.9511,0;-.8383,-3.0251,0;.1399,-3.233,0;.3309,-1.9187,0;-1.7653,-.172,0;-.7872,-.3799,0;-1.1473,-2.0741,0;.5,-1.5388,0;.809,-2.4899,0;-.4781,-1.3309,0;.0219,-2.8698,0;1.7336,-3.2336,0;-.1611,-4.6102,0;-.5878,.809,0;-2.7946,-2.6093,0;-2.4344,-.9151,0;-.559,-1.3841,0;-.7658,-.7477,0;-.8557,-3.5248,0;-1.3334,-3.0947,0;.5639,-3.498,0;-.0474,-3.6966,0;.5809,-1.4857,0;.7876,-2.1221,0;-2.1893,.093,0;-1.578,.2916,0;-.4526,-.0083,0;-.6582,-2.178,0;.5,-1.0388,0;1.0124,-2.9467,0;1.8376,-2.7445,0;1.6297,-3.7227,0;2.2227,-3.3376,0;.3362,-4.6624,0;-.6583,-4.5579,0;-.2133,-5.1074,0;

Duplicates ChEBI8690;ChEBI181561

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8690.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	BBIDMUQZCCGABN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.1909
PSA	43.37
MR	66.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.21554
PM7_Total_Energy_ev	-2999.01904
PM7_Electronic_Energy_ev	-22755.88775
PM7_Dipole_Debye	5.17257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	0.515
PM7_COSMO_Area_square_ang	245.08
PM7_COSMO_Volue_cubic_ang	298.74
PM7_Electron_Affinity_ev	-0.515
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	2.202621704418864
OPENEYE_Name	(1~{S},2~{S},5~{R},9~{S},12~{S})-13,13-dimethyl-7-oxatetracyclo[7.5.0.0^{1,5}.0^{2,12}]tetradecane-4,8-dione
SMILES	C1(=O)CC2C3CCC4C2(C1COC4=O)CC3(C)C
Canonical_SMILES	O=C1OC[C@H]2[C@]34[C@@H]1CC[C@@H]([C@@H]4CC2=O)C(C3)(C)C
InChI	1/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3
InChI_3D	1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1
AuxInfo	1/0/N:14,15,5,4,3,7,6,11,9,10,8,1,2,13,12,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s1s7;s2s4;s3;s5s10;s6s8s9s10;s6s11;s13;s13;d1;d2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;-2.1254,-1.8662,0;-.309,-.9511,0;-.8383,-3.0251,0;.1399,-3.233,0;.3309,-1.9187,0;-1.7653,-.172,0;-.7872,-.3799,0;-1.1473,-2.0741,0;.5,-1.5388,0;.809,-2.4899,0;-.4781,-1.3309,0;.0219,-2.8698,0;1.7336,-3.2336,0;-.1611,-4.6102,0;-.5878,.809,0;-2.7946,-2.6093,0;-2.4344,-.9151,0;-.559,-1.3841,0;-.7658,-.7477,0;-.8557,-3.5248,0;-1.3334,-3.0947,0;.5639,-3.498,0;-.0474,-3.6966,0;.5809,-1.4857,0;.7876,-2.1221,0;-2.1893,.093,0;-1.578,.2916,0;-.4526,-.0083,0;-.6582,-2.178,0;.5,-1.0388,0;1.0124,-2.9467,0;1.8376,-2.7445,0;1.6297,-3.7227,0;2.2227,-3.3376,0;.3362,-4.6624,0;-.6583,-4.5579,0;-.2133,-5.1074,0;
Duplicates	ChEBI8690;ChEBI181561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8690.sdf