CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179777_s0 (95723)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey JTGGXBHDIVDFHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 5.19

logP 4.2786

PSA 18.46

MR 69.468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.97605

PM7_Total_Energy_ev -2689.49672

PM7_Electronic_Energy_ev -18901.93578

PM7_Dipole_Debye 1.99548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev 2.232

PM7_COSMO_Area_square_ang 313.09

PM7_COSMO_Volue_cubic_ang 327.24

PM7_Electron_Affinity_ev -2.232

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 12.214

PM7_Global_Hardness_ev 6.107

PM7_Global_Softness_ev 0.1637465203864418

PM7_Chemical_Potential_ev -3.875

PM7_Electronigativity_ev 3.875

PM7_Back_Donation_Energy_ev -1.52675

PM7_Electrophilicity_ev 1.2293781725888324

OPENEYE_Name (2~{R},4~{S})-2,4-dipentyl-1,3-dioxane

SMILES C1COC(OC1CCCCC)CCCCC

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

InChI 1/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3

InChI_3D 1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1

AuxInfo 1/0/N:5,6,9,10,13,14,11,12,7,8,1,2,3,4,15,16/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2s4;s3s4;s1;s1;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.0778,-4.3308,0;3.7222,6.4007,0;1.5095,-1.2642,0;2.3397,2.6472,0;3.4357,-3.5641,0;3.3766,5.4623,0;2.1516,-2.0309,0;2.6853,3.5856,0;2.7936,-2.7975,0;3.0309,4.524,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;2.227,.9173,0;4.4611,-4.0097,0;3.6945,-4.6518,0;4.3988,-4.7141,0;3.253,6.5735,0;4.1914,6.2279,0;3.895,6.8699,0;1.1262,-1.5853,0;1.8928,-.9432,0;1.8705,2.8201,0;2.8089,2.4744,0;3.0524,-3.8852,0;3.819,-3.2431,0;3.8458,5.2895,0;2.9074,5.6352,0;2.5349,-1.7098,0;1.7682,-2.3519,0;2.2161,3.7584,0;3.1545,3.4128,0;2.4103,-3.1186,0;3.177,-2.4765,0;3.5001,4.3512,0;2.5618,4.6968,0;

Duplicates ChEBI179777_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179777_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179777_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179777_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	JTGGXBHDIVDFHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	5.19
logP	4.2786
PSA	18.46
MR	69.468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.97605
PM7_Total_Energy_ev	-2689.49672
PM7_Electronic_Energy_ev	-18901.93578
PM7_Dipole_Debye	1.99548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	2.232
PM7_COSMO_Area_square_ang	313.09
PM7_COSMO_Volue_cubic_ang	327.24
PM7_Electron_Affinity_ev	-2.232
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	12.214
PM7_Global_Hardness_ev	6.107
PM7_Global_Softness_ev	0.1637465203864418
PM7_Chemical_Potential_ev	-3.875
PM7_Electronigativity_ev	3.875
PM7_Back_Donation_Energy_ev	-1.52675
PM7_Electrophilicity_ev	1.2293781725888324
OPENEYE_Name	(2~{R},4~{S})-2,4-dipentyl-1,3-dioxane
SMILES	C1COC(OC1CCCCC)CCCCC
Canonical_SMILES	CCCCC[C@H]1CCO[C@H](O1)CCCCC
InChI	1/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChI_3D	1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
AuxInfo	1/0/N:5,6,9,10,13,14,11,12,7,8,1,2,3,4,15,16/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2s4;s3s4;s1;s1;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.0778,-4.3308,0;3.7222,6.4007,0;1.5095,-1.2642,0;2.3397,2.6472,0;3.4357,-3.5641,0;3.3766,5.4623,0;2.1516,-2.0309,0;2.6853,3.5856,0;2.7936,-2.7975,0;3.0309,4.524,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;2.227,.9173,0;4.4611,-4.0097,0;3.6945,-4.6518,0;4.3988,-4.7141,0;3.253,6.5735,0;4.1914,6.2279,0;3.895,6.8699,0;1.1262,-1.5853,0;1.8928,-.9432,0;1.8705,2.8201,0;2.8089,2.4744,0;3.0524,-3.8852,0;3.819,-3.2431,0;3.8458,5.2895,0;2.9074,5.6352,0;2.5349,-1.7098,0;1.7682,-2.3519,0;2.2161,3.7584,0;3.1545,3.4128,0;2.4103,-3.1186,0;3.177,-2.4765,0;3.5001,4.3512,0;2.5618,4.6968,0;
Duplicates	ChEBI179777_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179777_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179777_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179777_s0.sdf