CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI488 (134)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey AXRMSBLBSHJLGO-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 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.1282

PSA 26.3

MR 47.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.88009

PM7_Total_Energy_ev -2035.80649

PM7_Electronic_Energy_ev -12720.09134

PM7_Dipole_Debye 5.34315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev 1.242

PM7_COSMO_Area_square_ang 193.38

PM7_COSMO_Volue_cubic_ang 218.1

PM7_Electron_Affinity_ev -1.242

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 11.419

PM7_Global_Hardness_ev 5.7095

PM7_Global_Softness_ev 0.17514668534897976

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -1.427375

PM7_Electrophilicity_ev 1.7478374857693317

OPENEYE_Name (1~{S},5~{S})-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

SMILES C1(=O)CC2CCC(C2(C)C)(O1)C

Canonical_SMILES O=C1C[C@@H]2CC[C@](O1)(C2(C)C)C

InChI 1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3

InChI_3D 1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1

AuxInfo 1/0/N:8,9,10,3,4,2,5,1,6,7,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;s4s6;s6;s6;s7;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5,.8716,0;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.9053,-.0567,0;-1.5056,-.866,0;.4404,1.062,0;.3659,-1.2594,0;-1.6904,-1.8488,0;1,-.0014,0;-.5,-.866,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.9469,.4509,0;-2.5702,.9954,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.5965,1.3633,0;.7601,.6775,0;.8249,1.3817,0;.1208,1.4465,0;.0223,-1.6226,0;.7291,-1.6031,0;.7095,-.8962,0;-2.1818,-1.7563,0;-1.1991,-1.9412,0;-1.7829,-2.3402,0;

Duplicates ChEBI488;ChEBI50360

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI488.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	AXRMSBLBSHJLGO-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	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.1282
PSA	26.3
MR	47.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.88009
PM7_Total_Energy_ev	-2035.80649
PM7_Electronic_Energy_ev	-12720.09134
PM7_Dipole_Debye	5.34315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	1.242
PM7_COSMO_Area_square_ang	193.38
PM7_COSMO_Volue_cubic_ang	218.1
PM7_Electron_Affinity_ev	-1.242
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	11.419
PM7_Global_Hardness_ev	5.7095
PM7_Global_Softness_ev	0.17514668534897976
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-1.427375
PM7_Electrophilicity_ev	1.7478374857693317
OPENEYE_Name	(1~{S},5~{S})-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILES	C1(=O)CC2CCC(C2(C)C)(O1)C
Canonical_SMILES	O=C1C[C@@H]2CC[C@](O1)(C2(C)C)C
InChI	1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3
InChI_3D	1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1
AuxInfo	1/0/N:8,9,10,3,4,2,5,1,6,7,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;s4s6;s6;s6;s7;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5,.8716,0;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.9053,-.0567,0;-1.5056,-.866,0;.4404,1.062,0;.3659,-1.2594,0;-1.6904,-1.8488,0;1,-.0014,0;-.5,-.866,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.9469,.4509,0;-2.5702,.9954,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.5965,1.3633,0;.7601,.6775,0;.8249,1.3817,0;.1208,1.4465,0;.0223,-1.6226,0;.7291,-1.6031,0;.7095,-.8962,0;-2.1818,-1.7563,0;-1.1991,-1.9412,0;-1.7829,-2.3402,0;
Duplicates	ChEBI488;ChEBI50360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI488.sdf