CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8900 (3992)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey AKASWINDKIEEBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

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 0.71

logP 1.8432

PSA 29.6

MR 46.805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.76499

PM7_Total_Energy_ev -2007.00291

PM7_Electronic_Energy_ev -11501.66527

PM7_Dipole_Debye 4.01418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 200.42

PM7_COSMO_Volue_cubic_ang 212.51

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.677

PM7_Global_Hardness_ev 4.8385

PM7_Global_Softness_ev 0.2066756226103131

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.209625

PM7_Electrophilicity_ev 2.3883493076366644

OPENEYE_Name (1~{S},6~{S})-3-isopropylidene-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

SMILES C1(=C(C)C)C(=O)C2C(O2)(CC1)C

Canonical_SMILES CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C

InChI 1/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3

InChI_3D 1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1

AuxInfo 1/0/N:8,9,10,4,5,3,1,2,6,7,11,12/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;d1;s1;s4;s2;s5s6;s3;s3;s7;d2;s6s7;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;.8675,-.4975,0;-.8653,-.5013,0;0,1.0052,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.6144,2.5182,0;.8694,-1.4975,0;2.6018,.5048,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9852,-.4286,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;3.0467,2.2669,0;2.1822,2.7694,0;2.8657,2.9504,0;

Duplicates ChEBI8900

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8900.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8900.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8900.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	AKASWINDKIEEBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
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	0.71
logP	1.8432
PSA	29.6
MR	46.805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.76499
PM7_Total_Energy_ev	-2007.00291
PM7_Electronic_Energy_ev	-11501.66527
PM7_Dipole_Debye	4.01418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	200.42
PM7_COSMO_Volue_cubic_ang	212.51
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.677
PM7_Global_Hardness_ev	4.8385
PM7_Global_Softness_ev	0.2066756226103131
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.209625
PM7_Electrophilicity_ev	2.3883493076366644
OPENEYE_Name	(1~{S},6~{S})-3-isopropylidene-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILES	C1(=C(C)C)C(=O)C2C(O2)(CC1)C
Canonical_SMILES	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C
InChI	1/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3
InChI_3D	1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1
AuxInfo	1/0/N:8,9,10,4,5,3,1,2,6,7,11,12/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;d1;s1;s4;s2;s5s6;s3;s3;s7;d2;s6s7;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;.8675,-.4975,0;-.8653,-.5013,0;0,1.0052,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.6144,2.5182,0;.8694,-1.4975,0;2.6018,.5048,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9852,-.4286,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;3.0467,2.2669,0;2.1822,2.7694,0;2.8657,2.9504,0;
Duplicates	ChEBI8900
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8900.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8900.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8900.sdf