CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192123 (105784)

Formula C₁₁H₂₂O

MW 170.29

InChIKey SKBIQKQBLQHOSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.2855

PSA 20.23

MR 55.6788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.0301

PM7_Total_Energy_ev -1943.94929

PM7_Electronic_Energy_ev -11058.61042

PM7_Dipole_Debye 1.97401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev 0.872

PM7_COSMO_Area_square_ang 262.74

PM7_COSMO_Volue_cubic_ang 257.76

PM7_Electron_Affinity_ev -0.872

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 1.8837992551210427

OPENEYE_Name (~{E})-undec-2-en-1-ol

SMILES C(=CCO)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=C/CO

InChI 1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3

InChI_3D 1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+

AuxInfo 1/0/N:3,6,8,10,11,9,7,4,1,2,5,12/rA:34nCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9s10;s5;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1,-2.5981,0;

Duplicates ChEBI192123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192123.sdf

Formula	C₁₁H₂₂O
MW	170.29
InChIKey	SKBIQKQBLQHOSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.2855
PSA	20.23
MR	55.6788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.0301
PM7_Total_Energy_ev	-1943.94929
PM7_Electronic_Energy_ev	-11058.61042
PM7_Dipole_Debye	1.97401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	0.872
PM7_COSMO_Area_square_ang	262.74
PM7_COSMO_Volue_cubic_ang	257.76
PM7_Electron_Affinity_ev	-0.872
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	1.8837992551210427
OPENEYE_Name	(~{E})-undec-2-en-1-ol
SMILES	C(=CCO)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CO
InChI	1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3
InChI_3D	1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+
AuxInfo	1/0/N:3,6,8,10,11,9,7,4,1,2,5,12/rA:34nCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9s10;s5;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1,-2.5981,0;
Duplicates	ChEBI192123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192123.sdf