CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19051 (7076)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey IYOCRSOAYQUGEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.853

PSA 46.53

MR 46.3268

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.1781

PM7_Total_Energy_ev -2304.10906

PM7_Electronic_Energy_ev -14233.55592

PM7_Dipole_Debye 3.62588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev 1.085

PM7_COSMO_Area_square_ang 188.4

PM7_COSMO_Volue_cubic_ang 211.71

PM7_Electron_Affinity_ev -1.085

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 11.379

PM7_Global_Hardness_ev 5.6895

PM7_Global_Softness_ev 0.17576236927673786

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.422375

PM7_Electrophilicity_ev 1.8632059275859039

OPENEYE_Name (1~{S},3~{R},6~{S},8~{S})-1-hydroxy-4-oxatricyclo[4.3.1.1^{3,8}]undecan-5-one

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

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

InChI 1/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2

InChI_3D 1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2/t6-,7-,8+,10-/m0/s1

AuxInfo 1/0/N:2,4,5,3,6,8,7,9,1,10,11,13,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s2s4s5;s4s6;s3s5s6;d1;s1s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;/rC:;1.9397,.342,0;4.8794,4.1481,0;3.2057,.5653,0;5.4718,2.5205,0;4.2057,2.2973,0;1,0,0;2.7057,-.3008,0;3.7057,1.4313,0;4.7057,3.1633,0;-.5,-.866,0;2.8397,1.9313,0;3.0613,3.7619,0;1.6897,.775,0;2.3227,.6634,0;4.3794,4.1481,0;4.7926,4.6405,0;2.7727,.8153,0;3.6387,.3153,0;5.7218,2.0875,0;5.0888,2.1992,0;3.7727,2.5473,0;4.6387,2.0473,0;.9132,.4924,0;3.1756,-.4718,0;4.1388,1.1813,0;2.6783,3.4405,0;

Duplicates ChEBI19051

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19051.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	IYOCRSOAYQUGEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.853
PSA	46.53
MR	46.3268
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.1781
PM7_Total_Energy_ev	-2304.10906
PM7_Electronic_Energy_ev	-14233.55592
PM7_Dipole_Debye	3.62588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	1.085
PM7_COSMO_Area_square_ang	188.4
PM7_COSMO_Volue_cubic_ang	211.71
PM7_Electron_Affinity_ev	-1.085
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	11.379
PM7_Global_Hardness_ev	5.6895
PM7_Global_Softness_ev	0.17576236927673786
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.422375
PM7_Electrophilicity_ev	1.8632059275859039
OPENEYE_Name	(1~{S},3~{R},6~{S},8~{S})-1-hydroxy-4-oxatricyclo[4.3.1.1^{3,8}]undecan-5-one
SMILES	C1(=O)C2CC3CC(O1)CC(C2)(C3)O
Canonical_SMILES	O=C1O[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)O
InChI	1/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2
InChI_3D	1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2/t6-,7-,8+,10-/m0/s1
AuxInfo	1/0/N:2,4,5,3,6,8,7,9,1,10,11,13,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s2s4s5;s4s6;s3s5s6;d1;s1s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;/rC:;1.9397,.342,0;4.8794,4.1481,0;3.2057,.5653,0;5.4718,2.5205,0;4.2057,2.2973,0;1,0,0;2.7057,-.3008,0;3.7057,1.4313,0;4.7057,3.1633,0;-.5,-.866,0;2.8397,1.9313,0;3.0613,3.7619,0;1.6897,.775,0;2.3227,.6634,0;4.3794,4.1481,0;4.7926,4.6405,0;2.7727,.8153,0;3.6387,.3153,0;5.7218,2.0875,0;5.0888,2.1992,0;3.7727,2.5473,0;4.6387,2.0473,0;.9132,.4924,0;3.1756,-.4718,0;4.1388,1.1813,0;2.6783,3.4405,0;
Duplicates	ChEBI19051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19051.sdf