CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16123 (5407)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey CCBAAZXPXFYPBE-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 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.9231

PSA 26.3

MR 47.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.9604

PM7_Total_Energy_ev -2035.68288

PM7_Electronic_Energy_ev -12686.7607

PM7_Dipole_Debye 3.61213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 0.689

PM7_COSMO_Area_square_ang 196.08

PM7_COSMO_Volue_cubic_ang 217.95

PM7_Electron_Affinity_ev -0.689

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 10.177

PM7_Global_Hardness_ev 5.0885

PM7_Global_Softness_ev 0.19652156824211456

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.272125

PM7_Electrophilicity_ev 1.9018964576987325

OPENEYE_Name (1~{R},4~{S})-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one

SMILES C1(=O)CC2CCC1(OC2(C)C)C

Canonical_SMILES O=C1C[C@@H]2CC[C@@]1(C)OC2(C)C

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

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

AuxInfo 1/0/N:9,10,8,3,4,2,5,1,7,6,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s1s4;s5;s6;s7;s7;d1;s6s7;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.4031,0;;2.422,0,0;2.422,1.4031,0;1.211,-.6945,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;-.8675,1.9005,0;1.9913,1.3678,0;-.1701,-.4702,0;-.4925,.0863,0;2.9145,.0863,0;2.5921,-.4702,0;2.5949,1.8723,0;2.9142,1.3153,0;1.211,-1.1945,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;3.2055,-1.3654,0;2.9882,-2.0383,0;2.3153,-1.821,0;

Duplicates ChEBI16123

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16123.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	CCBAAZXPXFYPBE-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	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.9231
PSA	26.3
MR	47.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.9604
PM7_Total_Energy_ev	-2035.68288
PM7_Electronic_Energy_ev	-12686.7607
PM7_Dipole_Debye	3.61213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	0.689
PM7_COSMO_Area_square_ang	196.08
PM7_COSMO_Volue_cubic_ang	217.95
PM7_Electron_Affinity_ev	-0.689
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	10.177
PM7_Global_Hardness_ev	5.0885
PM7_Global_Softness_ev	0.19652156824211456
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.272125
PM7_Electrophilicity_ev	1.9018964576987325
OPENEYE_Name	(1~{R},4~{S})-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
SMILES	C1(=O)CC2CCC1(OC2(C)C)C
Canonical_SMILES	O=C1C[C@@H]2CC[C@@]1(C)OC2(C)C
InChI	1/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3
InChI_3D	1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
AuxInfo	1/0/N:9,10,8,3,4,2,5,1,7,6,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s1s4;s5;s6;s7;s7;d1;s6s7;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.4031,0;;2.422,0,0;2.422,1.4031,0;1.211,-.6945,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;-.8675,1.9005,0;1.9913,1.3678,0;-.1701,-.4702,0;-.4925,.0863,0;2.9145,.0863,0;2.5921,-.4702,0;2.5949,1.8723,0;2.9142,1.3153,0;1.211,-1.1945,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;3.2055,-1.3654,0;2.9882,-2.0383,0;2.3153,-1.821,0;
Duplicates	ChEBI16123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16123.sdf