CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29064 (8572)

Formula C₁₀H₁₆O₃

MW 184.23

InChIKey KAUZXNDCPVMFCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 1.8547

PSA 35.53

MR 48.402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.04958

PM7_Total_Energy_ev -2331.16729

PM7_Electronic_Energy_ev -14715.33495

PM7_Dipole_Debye 5.64294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.306

PM7_LUMO_Energy_ev 1.258

PM7_COSMO_Area_square_ang 204.3

PM7_COSMO_Volue_cubic_ang 228.17

PM7_Electron_Affinity_ev -1.258

PM7_Ionization_Energy_ev 10.306

PM7_Energy_Gap_ev 11.564

PM7_Global_Hardness_ev 5.782

PM7_Global_Softness_ev 0.17295053614666206

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.4455

PM7_Electrophilicity_ev 1.7698526461432031

OPENEYE_Name (1~{R},5~{R})-1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one

SMILES C1(=O)CC2CCC(O1)(OC2(C)C)C

Canonical_SMILES O=C1C[C@H]2CC[C@](O1)(C)OC2(C)C

InChI 1/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3

InChI_3D 1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1

AuxInfo 1/0/N:8,9,10,3,4,2,5,1,6,7,11,12,13/E:(1,2)/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;s4;s6;s6;s7;d1;s1s7;s6s7;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.4973,1.0167,0;-2.4852,.5367,0;-2.4781,-.5915,0;-1.604,1.2537,0;-.8742,.5363,0;-1.5837,-1.2921,0;-.0104,2.0583,0;.819,.0939,0;-1.7971,-2.2691,0;1,.0094,0;-.4794,-1.0284,0;-.8685,-.5932,0;-.5028,1.5167,0;-.0108,1.1321,0;-2.9718,.4218,0;-2.706,.9853,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-1.7209,1.7398,0;.4244,1.8115,0;-.4453,2.3051,0;.2364,2.4931,0;.6926,-.3899,0;.9454,.5776,0;1.3027,-.0325,0;-1.3086,-2.3758,0;-2.2856,-2.1624,0;-1.9038,-2.7576,0;

Duplicates ChEBI29064

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29064.sdf

Formula	C₁₀H₁₆O₃
MW	184.23
InChIKey	KAUZXNDCPVMFCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	1.8547
PSA	35.53
MR	48.402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.04958
PM7_Total_Energy_ev	-2331.16729
PM7_Electronic_Energy_ev	-14715.33495
PM7_Dipole_Debye	5.64294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.306
PM7_LUMO_Energy_ev	1.258
PM7_COSMO_Area_square_ang	204.3
PM7_COSMO_Volue_cubic_ang	228.17
PM7_Electron_Affinity_ev	-1.258
PM7_Ionization_Energy_ev	10.306
PM7_Energy_Gap_ev	11.564
PM7_Global_Hardness_ev	5.782
PM7_Global_Softness_ev	0.17295053614666206
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.4455
PM7_Electrophilicity_ev	1.7698526461432031
OPENEYE_Name	(1~{R},5~{R})-1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
SMILES	C1(=O)CC2CCC(O1)(OC2(C)C)C
Canonical_SMILES	O=C1C[C@H]2CC[C@](O1)(C)OC2(C)C
InChI	1/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3
InChI_3D	1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
AuxInfo	1/0/N:8,9,10,3,4,2,5,1,6,7,11,12,13/E:(1,2)/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;s4;s6;s6;s7;d1;s1s7;s6s7;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.4973,1.0167,0;-2.4852,.5367,0;-2.4781,-.5915,0;-1.604,1.2537,0;-.8742,.5363,0;-1.5837,-1.2921,0;-.0104,2.0583,0;.819,.0939,0;-1.7971,-2.2691,0;1,.0094,0;-.4794,-1.0284,0;-.8685,-.5932,0;-.5028,1.5167,0;-.0108,1.1321,0;-2.9718,.4218,0;-2.706,.9853,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-1.7209,1.7398,0;.4244,1.8115,0;-.4453,2.3051,0;.2364,2.4931,0;.6926,-.3899,0;.9454,.5776,0;1.3027,-.0325,0;-1.3086,-2.3758,0;-2.2856,-2.1624,0;-1.9038,-2.7576,0;
Duplicates	ChEBI29064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29064.sdf