CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178470 (94608)

Formula C₁₄H₃₀O₂

MW 230.39

InChIKey BEMQUKMAAXMMPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.5065

PSA 40.46

MR 71.5136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.25627

PM7_Total_Energy_ev -2716.99683

PM7_Electronic_Energy_ev -18553.3805

PM7_Dipole_Debye 0.19018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev 2.953

PM7_COSMO_Area_square_ang 318.09

PM7_COSMO_Volue_cubic_ang 345.07

PM7_Electron_Affinity_ev -2.953

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 13.363

PM7_Global_Hardness_ev 6.6815

PM7_Global_Softness_ev 0.14966699094514704

PM7_Chemical_Potential_ev -3.7285

PM7_Electronigativity_ev 3.7285

PM7_Back_Donation_Energy_ev -1.670375

PM7_Electrophilicity_ev 1.0403137207213948

OPENEYE_Name 2,2,10-trimethylundecane-1,10-diol

SMILES CC(C)(CCCCCCCC(C)(C)O)CO

Canonical_SMILES OCC(CCCCCCCC(O)(C)C)(C)C

InChI 1/C14H30O2/c1-13(2,12-15)10-8-6-5-7-9-11-14(3,4)16/h15-16H,5-12H2,1-4H3

InChI_3D 1S/C14H30O2/c1-13(2,12-15)10-8-6-5-7-9-11-14(3,4)16/h15-16H,5-12H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;;s1s2s10s12;s3s4s11;s12;s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-1,1,0;3,5,0;4,6,0;4,1,0;3,1,0;4,2,0;2,1,0;4,3,0;1,1,0;4,4,0;0,2,0;0,1,0;4,5,0;0,3,0;5,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,4.5,0;3,5.5,0;2.5,5,0;4.5,6,0;3.5,6,0;4,6.5,0;4.5,1,0;4,.5,0;3,.5,0;3,1.5,0;3.5,2,0;4.5,2,0;2,.5,0;2,1.5,0;3.5,3,0;4.5,3,0;1,.5,0;1,1.5,0;3.5,4,0;4.5,4,0;-.5,2,0;.5,2,0;-.433,3.25,0;5.25,5.433,0;

Duplicates ChEBI178470

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178470.sdf

Formula	C₁₄H₃₀O₂
MW	230.39
InChIKey	BEMQUKMAAXMMPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.5065
PSA	40.46
MR	71.5136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.25627
PM7_Total_Energy_ev	-2716.99683
PM7_Electronic_Energy_ev	-18553.3805
PM7_Dipole_Debye	0.19018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	2.953
PM7_COSMO_Area_square_ang	318.09
PM7_COSMO_Volue_cubic_ang	345.07
PM7_Electron_Affinity_ev	-2.953
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	13.363
PM7_Global_Hardness_ev	6.6815
PM7_Global_Softness_ev	0.14966699094514704
PM7_Chemical_Potential_ev	-3.7285
PM7_Electronigativity_ev	3.7285
PM7_Back_Donation_Energy_ev	-1.670375
PM7_Electrophilicity_ev	1.0403137207213948
OPENEYE_Name	2,2,10-trimethylundecane-1,10-diol
SMILES	CC(C)(CCCCCCCC(C)(C)O)CO
Canonical_SMILES	OCC(CCCCCCCC(O)(C)C)(C)C
InChI	1/C14H30O2/c1-13(2,12-15)10-8-6-5-7-9-11-14(3,4)16/h15-16H,5-12H2,1-4H3
InChI_3D	1S/C14H30O2/c1-13(2,12-15)10-8-6-5-7-9-11-14(3,4)16/h15-16H,5-12H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;;s1s2s10s12;s3s4s11;s12;s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-1,1,0;3,5,0;4,6,0;4,1,0;3,1,0;4,2,0;2,1,0;4,3,0;1,1,0;4,4,0;0,2,0;0,1,0;4,5,0;0,3,0;5,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,4.5,0;3,5.5,0;2.5,5,0;4.5,6,0;3.5,6,0;4,6.5,0;4.5,1,0;4,.5,0;3,.5,0;3,1.5,0;3.5,2,0;4.5,2,0;2,.5,0;2,1.5,0;3.5,3,0;4.5,3,0;1,.5,0;1,1.5,0;3.5,4,0;4.5,4,0;-.5,2,0;.5,2,0;-.433,3.25,0;5.25,5.433,0;
Duplicates	ChEBI178470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178470.sdf