CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2866 (868)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey MGYMHQJELJYRQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.4517

PSA 18.46

MR 47.728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.37681

PM7_Total_Energy_ev -2032.19851

PM7_Electronic_Energy_ev -12459.32609

PM7_Dipole_Debye 2.61251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 200.92

PM7_COSMO_Volue_cubic_ang 219.53

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.558

PM7_Global_Hardness_ev 4.779

PM7_Global_Softness_ev 0.2092487968194183

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.19475

PM7_Electrophilicity_ev 1.9372053776940783

OPENEYE_Name (1~{R},4~{R})-1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene

SMILES C1=CC2(CCC1(OO2)C)C(C)C

Canonical_SMILES CC([C@@]12CC[C@@](OO1)(C=C2)C)C

InChI 1/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3

InChI_3D 1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1

AuxInfo 1/0/N:8,9,7,1,3,2,4,10,5,6,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1s3;s2s4;s5;;;s6s8s9;s5;s6s11;s1;s2;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.4031,0;2.422,0,0;2.422,1.4031,0;1.211,-.6945,0;1.211,2.1119,0;1.211,-1.6945,0;2.211,3.1119,0;1.211,4.1119,0;1.211,3.1119,0;1.9631,-.0354,0;1.9913,1.3678,0;-.4327,-.2506,0;-.4338,1.6518,0;2.9145,.0863,0;2.5921,-.4702,0;2.5949,1.8723,0;2.9142,1.3153,0;1.711,-1.6945,0;.711,-1.6945,0;1.211,-2.1945,0;2.211,2.6119,0;2.211,3.6119,0;2.711,3.1119,0;1.711,4.1119,0;.711,4.1119,0;1.211,4.6119,0;.711,3.1119,0;

Duplicates ChEBI2866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2866.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	MGYMHQJELJYRQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.4517
PSA	18.46
MR	47.728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.37681
PM7_Total_Energy_ev	-2032.19851
PM7_Electronic_Energy_ev	-12459.32609
PM7_Dipole_Debye	2.61251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	200.92
PM7_COSMO_Volue_cubic_ang	219.53
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.558
PM7_Global_Hardness_ev	4.779
PM7_Global_Softness_ev	0.2092487968194183
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.19475
PM7_Electrophilicity_ev	1.9372053776940783
OPENEYE_Name	(1~{R},4~{R})-1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene
SMILES	C1=CC2(CCC1(OO2)C)C(C)C
Canonical_SMILES	CC([C@@]12CC[C@@](OO1)(C=C2)C)C
InChI	1/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3
InChI_3D	1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1
AuxInfo	1/0/N:8,9,7,1,3,2,4,10,5,6,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1s3;s2s4;s5;;;s6s8s9;s5;s6s11;s1;s2;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.4031,0;2.422,0,0;2.422,1.4031,0;1.211,-.6945,0;1.211,2.1119,0;1.211,-1.6945,0;2.211,3.1119,0;1.211,4.1119,0;1.211,3.1119,0;1.9631,-.0354,0;1.9913,1.3678,0;-.4327,-.2506,0;-.4338,1.6518,0;2.9145,.0863,0;2.5921,-.4702,0;2.5949,1.8723,0;2.9142,1.3153,0;1.711,-1.6945,0;.711,-1.6945,0;1.211,-2.1945,0;2.211,2.6119,0;2.211,3.6119,0;2.711,3.1119,0;1.711,4.1119,0;.711,4.1119,0;1.211,4.6119,0;.711,3.1119,0;
Duplicates	ChEBI2866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2866.sdf