CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187777 (102181)

Formula C₁₁H₂₄O₃

MW 204.31

InChIKey CNCADJQPAKJTNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 1.7167

PSA 49.69

MR 58.3996

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.84511

PM7_Total_Energy_ev -2561.49028

PM7_Electronic_Energy_ev -15286.50425

PM7_Dipole_Debye 2.59542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev 2.196

PM7_COSMO_Area_square_ang 287.28

PM7_COSMO_Volue_cubic_ang 291.08

PM7_Electron_Affinity_ev -2.196

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 11.926

PM7_Global_Hardness_ev 5.963

PM7_Global_Softness_ev 0.1677008217340265

PM7_Chemical_Potential_ev -3.767

PM7_Electronigativity_ev 3.767

PM7_Back_Donation_Energy_ev -1.49075

PM7_Electrophilicity_ev 1.1898615629716585

OPENEYE_Name 2-octoxypropane-1,3-diol

SMILES CCCCCCCCOC(CO)CO

Canonical_SMILES CCCCCCCCOC(CO)CO

InChI 1/C11H24O3/c1-2-3-4-5-6-7-8-14-11(9-12)10-13/h11-13H,2-10H2,1H3

InChI_3D 1S/C11H24O3/c1-2-3-4-5-6-7-8-14-11(9-12)10-13/h11-13H,2-10H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(9,10)(12,13)/rA:38nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;;s9s10;s9;s10;s8s11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,9,0;-1,9,0;0,9,0;2,9,0;-2,9,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;1,9.5,0;1,8.5,0;-1,8.5,0;-1,9.5,0;0,9.5,0;2.25,9.433,0;-2.25,8.567,0;

Duplicates ChEBI187777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187777.sdf

Formula	C₁₁H₂₄O₃
MW	204.31
InChIKey	CNCADJQPAKJTNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	1.7167
PSA	49.69
MR	58.3996
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.84511
PM7_Total_Energy_ev	-2561.49028
PM7_Electronic_Energy_ev	-15286.50425
PM7_Dipole_Debye	2.59542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	2.196
PM7_COSMO_Area_square_ang	287.28
PM7_COSMO_Volue_cubic_ang	291.08
PM7_Electron_Affinity_ev	-2.196
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	11.926
PM7_Global_Hardness_ev	5.963
PM7_Global_Softness_ev	0.1677008217340265
PM7_Chemical_Potential_ev	-3.767
PM7_Electronigativity_ev	3.767
PM7_Back_Donation_Energy_ev	-1.49075
PM7_Electrophilicity_ev	1.1898615629716585
OPENEYE_Name	2-octoxypropane-1,3-diol
SMILES	CCCCCCCCOC(CO)CO
Canonical_SMILES	CCCCCCCCOC(CO)CO
InChI	1/C11H24O3/c1-2-3-4-5-6-7-8-14-11(9-12)10-13/h11-13H,2-10H2,1H3
InChI_3D	1S/C11H24O3/c1-2-3-4-5-6-7-8-14-11(9-12)10-13/h11-13H,2-10H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(9,10)(12,13)/rA:38nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;;s9s10;s9;s10;s8s11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,9,0;-1,9,0;0,9,0;2,9,0;-2,9,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;1,9.5,0;1,8.5,0;-1,8.5,0;-1,9.5,0;0,9.5,0;2.25,9.433,0;-2.25,8.567,0;
Duplicates	ChEBI187777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187777.sdf