CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179549_s0 (95522)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey CMOJDAJROWMHLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 5

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 3.48

logP 2.7166

PSA 18.46

MR 50.24

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.52631

PM7_Total_Energy_ev -2089.70747

PM7_Electronic_Energy_ev -12546.15586

PM7_Dipole_Debye 1.23816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev 2.002

PM7_COSMO_Area_square_ang 235.36

PM7_COSMO_Volue_cubic_ang 241.16

PM7_Electron_Affinity_ev -2.002

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 11.871

PM7_Global_Hardness_ev 5.9355

PM7_Global_Softness_ev 0.16847780304944823

PM7_Chemical_Potential_ev -3.9335

PM7_Electronigativity_ev 3.9335

PM7_Back_Donation_Energy_ev -1.483875

PM7_Electrophilicity_ev 1.3033798542667003

OPENEYE_Name (4~{S},5~{R})-4,5-dimethyl-2-pentyl-1,3-dioxolane

SMILES C1(C(OC(O1)CCCCC)C)C

Canonical_SMILES CCCCC[C@@H]1O[C@H]([C@H](O1)C)C

InChI 1/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3

InChI_3D 1S/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3/t8-,9+,10+

AuxInfo 1/0/N:6,4,5,8,10,9,7,1,2,3,11,12/E:(2,3)(8,9)(11,12)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;s3;s6;s7;s8s9;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;.1814,-1.7406,0;-.8077,1.8172,0;4.1931,5.9286,0;2.1896,2.4666,0;3.6922,5.0631,0;2.6905,3.3321,0;3.1914,4.1976,0;1.0014,0,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;1.7569,2.717,0;2.6224,2.2161,0;4.125,4.8127,0;3.2595,5.3136,0;2.2577,3.5825,0;3.1233,3.0816,0;3.6241,3.9472,0;2.7586,4.448,0;

Duplicates ChEBI179549_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179549_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179549_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179549_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	CMOJDAJROWMHLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	5
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	3.48
logP	2.7166
PSA	18.46
MR	50.24
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.52631
PM7_Total_Energy_ev	-2089.70747
PM7_Electronic_Energy_ev	-12546.15586
PM7_Dipole_Debye	1.23816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	2.002
PM7_COSMO_Area_square_ang	235.36
PM7_COSMO_Volue_cubic_ang	241.16
PM7_Electron_Affinity_ev	-2.002
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	11.871
PM7_Global_Hardness_ev	5.9355
PM7_Global_Softness_ev	0.16847780304944823
PM7_Chemical_Potential_ev	-3.9335
PM7_Electronigativity_ev	3.9335
PM7_Back_Donation_Energy_ev	-1.483875
PM7_Electrophilicity_ev	1.3033798542667003
OPENEYE_Name	(4~{S},5~{R})-4,5-dimethyl-2-pentyl-1,3-dioxolane
SMILES	C1(C(OC(O1)CCCCC)C)C
Canonical_SMILES	CCCCC[C@@H]1O[C@H]([C@H](O1)C)C
InChI	1/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3/t8-,9+,10+
AuxInfo	1/0/N:6,4,5,8,10,9,7,1,2,3,11,12/E:(2,3)(8,9)(11,12)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;s3;s6;s7;s8s9;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;.1814,-1.7406,0;-.8077,1.8172,0;4.1931,5.9286,0;2.1896,2.4666,0;3.6922,5.0631,0;2.6905,3.3321,0;3.1914,4.1976,0;1.0014,0,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;1.7569,2.717,0;2.6224,2.2161,0;4.125,4.8127,0;3.2595,5.3136,0;2.2577,3.5825,0;3.1233,3.0816,0;3.6241,3.9472,0;2.7586,4.448,0;
Duplicates	ChEBI179549_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179549_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179549_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179549_s0.sdf