CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179386_s0 (95385)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey PTJICCHLTNPHDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.1083

PSA 18.46

MR 55.047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.41711

PM7_Total_Energy_ev -2239.54431

PM7_Electronic_Energy_ev -13560.12116

PM7_Dipole_Debye 1.20442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev 1.92

PM7_COSMO_Area_square_ang 260.62

PM7_COSMO_Volue_cubic_ang 263.31

PM7_Electron_Affinity_ev -1.92

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 11.877

PM7_Global_Hardness_ev 5.9385

PM7_Global_Softness_ev 0.16839269175717775

PM7_Chemical_Potential_ev -4.0185

PM7_Electronigativity_ev 4.0185

PM7_Back_Donation_Energy_ev -1.484625

PM7_Electrophilicity_ev 1.35963140944683

OPENEYE_Name (2~{R},4~{R})-2-heptyl-4-methyl-1,3-dioxolane

SMILES C1C(OC(O1)CCCCCCC)C

Canonical_SMILES CCCCCCC[C@@H]1OC[C@H](O1)C

InChI 1/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3

InChI_3D 1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1

AuxInfo 1/0/N:5,4,7,9,11,10,8,6,1,2,3,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9s10;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;4.8192,7.0105,0;1.814,1.8174,0;4.3183,6.145,0;2.3148,2.6829,0;3.8175,5.2795,0;2.8157,3.5485,0;3.3166,4.414,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;4.3864,7.261,0;5.252,6.7601,0;5.0696,7.4433,0;1.3812,2.0679,0;2.2467,1.567,0;4.7511,5.8946,0;3.8856,6.3955,0;1.8821,2.9334,0;2.7476,2.4325,0;4.2502,5.0291,0;3.3847,5.5299,0;2.383,3.7989,0;3.2485,3.298,0;3.7494,4.1635,0;2.8838,4.6644,0;

Duplicates ChEBI179386_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179386_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179386_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179386_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	PTJICCHLTNPHDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.1083
PSA	18.46
MR	55.047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.41711
PM7_Total_Energy_ev	-2239.54431
PM7_Electronic_Energy_ev	-13560.12116
PM7_Dipole_Debye	1.20442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	1.92
PM7_COSMO_Area_square_ang	260.62
PM7_COSMO_Volue_cubic_ang	263.31
PM7_Electron_Affinity_ev	-1.92
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	11.877
PM7_Global_Hardness_ev	5.9385
PM7_Global_Softness_ev	0.16839269175717775
PM7_Chemical_Potential_ev	-4.0185
PM7_Electronigativity_ev	4.0185
PM7_Back_Donation_Energy_ev	-1.484625
PM7_Electrophilicity_ev	1.35963140944683
OPENEYE_Name	(2~{R},4~{R})-2-heptyl-4-methyl-1,3-dioxolane
SMILES	C1C(OC(O1)CCCCCCC)C
Canonical_SMILES	CCCCCCC[C@@H]1OC[C@H](O1)C
InChI	1/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3
InChI_3D	1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
AuxInfo	1/0/N:5,4,7,9,11,10,8,6,1,2,3,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9s10;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;4.8192,7.0105,0;1.814,1.8174,0;4.3183,6.145,0;2.3148,2.6829,0;3.8175,5.2795,0;2.8157,3.5485,0;3.3166,4.414,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;4.3864,7.261,0;5.252,6.7601,0;5.0696,7.4433,0;1.3812,2.0679,0;2.2467,1.567,0;4.7511,5.8946,0;3.8856,6.3955,0;1.8821,2.9334,0;2.7476,2.4325,0;4.2502,5.0291,0;3.3847,5.5299,0;2.383,3.7989,0;3.2485,3.298,0;3.7494,4.1635,0;2.8838,4.6644,0;
Duplicates	ChEBI179386_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179386_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179386_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179386_s0.sdf