CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20462 (7232)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey ZSCDRSWJZRRPGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 28

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 1.73

logP 1.7381

PSA 26.3

MR 45.127

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.82034

PM7_Total_Energy_ev -2008.6511

PM7_Electronic_Energy_ev -12309.81275

PM7_Dipole_Debye 5.50572

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev 1.285

PM7_COSMO_Area_square_ang 180.07

PM7_COSMO_Volue_cubic_ang 199.06

PM7_Electron_Affinity_ev -1.285

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 11.406

PM7_Global_Hardness_ev 5.703

PM7_Global_Softness_ev 0.1753463089601964

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.42575

PM7_Electrophilicity_ev 1.7112681045064002

OPENEYE_Name (1~{R},8~{S})-4-oxatricyclo[4.3.1.1^{3,8}]undecan-5-one

SMILES C1(=O)C2CC3CC(C2)CC(C3)O1

Canonical_SMILES O=C1O[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2

InChI_3D 1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2/t6-,7+,8-,9+

AuxInfo 1/0/N:4,2,3,5,6,8,9,7,10,1,11,12/E:(2,3)(4,5)(6,7)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s2s4s5;s3s4s6;s5s6;d1;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;1.9397,.342,0;.8264,-.9848,0;2.5321,-1.2856,0;3.0924,-4.2257,0;2.0924,-2.4936,0;1,0,0;2.7057,-.3008,0;1.5924,-1.6276,0;2.5924,-3.3596,0;-.5,-.866,0;1.7264,-3.8596,0;1.6897,.775,0;2.3227,.6634,0;.5764,-1.4178,0;.3565,-.8138,0;3.0321,-1.2856,0;2.6189,-1.778,0;2.6594,-4.4757,0;3.5254,-3.9757,0;2.5254,-2.2436,0;1.6594,-2.7436,0;.9132,.4924,0;3.1756,-.4718,0;1.2094,-1.949,0;3.0254,-3.1096,0;

Duplicates ChEBI20462

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20462.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20462.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20462.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	ZSCDRSWJZRRPGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	28
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	1.73
logP	1.7381
PSA	26.3
MR	45.127
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.82034
PM7_Total_Energy_ev	-2008.6511
PM7_Electronic_Energy_ev	-12309.81275
PM7_Dipole_Debye	5.50572
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	1.285
PM7_COSMO_Area_square_ang	180.07
PM7_COSMO_Volue_cubic_ang	199.06
PM7_Electron_Affinity_ev	-1.285
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	11.406
PM7_Global_Hardness_ev	5.703
PM7_Global_Softness_ev	0.1753463089601964
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.42575
PM7_Electrophilicity_ev	1.7112681045064002
OPENEYE_Name	(1~{R},8~{S})-4-oxatricyclo[4.3.1.1^{3,8}]undecan-5-one
SMILES	C1(=O)C2CC3CC(C2)CC(C3)O1
Canonical_SMILES	O=C1O[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2
InChI_3D	1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2/t6-,7+,8-,9+
AuxInfo	1/0/N:4,2,3,5,6,8,9,7,10,1,11,12/E:(2,3)(4,5)(6,7)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s2s4s5;s3s4s6;s5s6;d1;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;1.9397,.342,0;.8264,-.9848,0;2.5321,-1.2856,0;3.0924,-4.2257,0;2.0924,-2.4936,0;1,0,0;2.7057,-.3008,0;1.5924,-1.6276,0;2.5924,-3.3596,0;-.5,-.866,0;1.7264,-3.8596,0;1.6897,.775,0;2.3227,.6634,0;.5764,-1.4178,0;.3565,-.8138,0;3.0321,-1.2856,0;2.6189,-1.778,0;2.6594,-4.4757,0;3.5254,-3.9757,0;2.5254,-2.2436,0;1.6594,-2.7436,0;.9132,.4924,0;3.1756,-.4718,0;1.2094,-1.949,0;3.0254,-3.1096,0;
Duplicates	ChEBI20462
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20462.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20462.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20462.sdf