CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195268_s0 (108420)

Formula C₁₅H₃₂O₆

MW 308.41

InChIKey AQRQHYITOOVBTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 0.9799

PSA 77.38

MR 80.8826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.95427

PM7_Total_Energy_ev -4046.34477

PM7_Electronic_Energy_ev -33320.2946

PM7_Dipole_Debye 5.4789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev 2.014

PM7_COSMO_Area_square_ang 330.33

PM7_COSMO_Volue_cubic_ang 418.23

PM7_Electron_Affinity_ev -2.014

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 11.553

PM7_Global_Hardness_ev 5.7765

PM7_Global_Softness_ev 0.17311520817103782

PM7_Chemical_Potential_ev -3.7625

PM7_Electronigativity_ev 3.7625

PM7_Back_Donation_Energy_ev -1.444125

PM7_Electrophilicity_ev 1.2253446074612655

OPENEYE_Name (2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-[(2~{S})-2-hydroxypropoxy]propoxy]propoxy]propoxy]propan-1-ol

SMILES CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)O

Canonical_SMILES OC[C@H](OC[C@H](OC[C@H](OC[C@@H](OC[C@@H](O)C)C)C)C)C

InChI 1/C15H32O6/c1-11(17)7-18-13(3)9-20-15(5)10-21-14(4)8-19-12(2)6-16/h11-17H,6-10H2,1-5H3

InChI_3D 1S/C15H32O6/c1-11(17)7-18-13(3)9-20-15(5)10-21-14(4)8-19-12(2)6-16/h11-17H,6-10H2,1-5H3/t11-,12+,13-,14+,15+/m0/s1

AuxInfo 1/0/N:2,1,5,3,4,6,7,8,10,9,12,11,15,13,14,16,17,19,18,21,20/rA:53cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s7;s3s8;s4s9;s5s10;s6;s12;s8s11;s7s15;s9s13;s10s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;-6,-6,0;-4,1,0;-3,-3,0;-7,-2,0;0,2,0;-6,-4,0;-2,1,0;-3,-1,0;-5,-2,0;0,1,0;-6,-5,0;-3,1,0;-3,-2,0;-6,-2,0;0,3,0;-7,-5,0;-1,1,0;-6,-3,0;-3,0,0;-4,-2,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,-6,0;-6.5,-6,0;-6,-6.5,0;-4,.5,0;-4,1.5,0;-4.5,1,0;-2.5,-3,0;-3.5,-3,0;-3,-3.5,0;-7,-1.5,0;-7,-2.5,0;-7.5,-2,0;-.5,2,0;.5,2,0;-5.5,-4,0;-6.5,-4,0;-2,1.5,0;-2,.5,0;-2.5,-1,0;-3.5,-1,0;-5,-1.5,0;-5,-2.5,0;.5,1,0;-5.5,-5,0;-3,1.5,0;-2.5,-2,0;-6,-1.5,0;-.433,3.25,0;-7.25,-5.433,0;

Duplicates ChEBI195268_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195268_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195268_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195268_s0.sdf

Formula	C₁₅H₃₂O₆
MW	308.41
InChIKey	AQRQHYITOOVBTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	0.9799
PSA	77.38
MR	80.8826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.95427
PM7_Total_Energy_ev	-4046.34477
PM7_Electronic_Energy_ev	-33320.2946
PM7_Dipole_Debye	5.4789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	2.014
PM7_COSMO_Area_square_ang	330.33
PM7_COSMO_Volue_cubic_ang	418.23
PM7_Electron_Affinity_ev	-2.014
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	11.553
PM7_Global_Hardness_ev	5.7765
PM7_Global_Softness_ev	0.17311520817103782
PM7_Chemical_Potential_ev	-3.7625
PM7_Electronigativity_ev	3.7625
PM7_Back_Donation_Energy_ev	-1.444125
PM7_Electrophilicity_ev	1.2253446074612655
OPENEYE_Name	(2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-[(2~{S})-2-hydroxypropoxy]propoxy]propoxy]propoxy]propan-1-ol
SMILES	CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)O
Canonical_SMILES	OC[C@H](OC[C@H](OC[C@H](OC[C@@H](OC[C@@H](O)C)C)C)C)C
InChI	1/C15H32O6/c1-11(17)7-18-13(3)9-20-15(5)10-21-14(4)8-19-12(2)6-16/h11-17H,6-10H2,1-5H3
InChI_3D	1S/C15H32O6/c1-11(17)7-18-13(3)9-20-15(5)10-21-14(4)8-19-12(2)6-16/h11-17H,6-10H2,1-5H3/t11-,12+,13-,14+,15+/m0/s1
AuxInfo	1/0/N:2,1,5,3,4,6,7,8,10,9,12,11,15,13,14,16,17,19,18,21,20/rA:53cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s7;s3s8;s4s9;s5s10;s6;s12;s8s11;s7s15;s9s13;s10s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;-6,-6,0;-4,1,0;-3,-3,0;-7,-2,0;0,2,0;-6,-4,0;-2,1,0;-3,-1,0;-5,-2,0;0,1,0;-6,-5,0;-3,1,0;-3,-2,0;-6,-2,0;0,3,0;-7,-5,0;-1,1,0;-6,-3,0;-3,0,0;-4,-2,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,-6,0;-6.5,-6,0;-6,-6.5,0;-4,.5,0;-4,1.5,0;-4.5,1,0;-2.5,-3,0;-3.5,-3,0;-3,-3.5,0;-7,-1.5,0;-7,-2.5,0;-7.5,-2,0;-.5,2,0;.5,2,0;-5.5,-4,0;-6.5,-4,0;-2,1.5,0;-2,.5,0;-2.5,-1,0;-3.5,-1,0;-5,-1.5,0;-5,-2.5,0;.5,1,0;-5.5,-5,0;-3,1.5,0;-2.5,-2,0;-6,-1.5,0;-.433,3.25,0;-7.25,-5.433,0;
Duplicates	ChEBI195268_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195268_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195268_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195268_s0.sdf