CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186825 (101313)

Formula C₁₁H₂₂O

MW 170.29

InChIKey URTNVXMNWNBRFL-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 8

Unbranched_Chain 9

Chiral_Centers 1

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 3.26

logP 3.2839

PSA 20.23

MR 55.6788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.72353

PM7_Total_Energy_ev -1944.05709

PM7_Electronic_Energy_ev -12368.32145

PM7_Dipole_Debye 1.79622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev 1.19

PM7_COSMO_Area_square_ang 235.58

PM7_COSMO_Volue_cubic_ang 265.03

PM7_Electron_Affinity_ev -1.19

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 10.798

PM7_Global_Hardness_ev 5.399

PM7_Global_Softness_ev 0.18521948508983144

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -1.34975

PM7_Electrophilicity_ev 1.6406446564178552

OPENEYE_Name (~{Z},2~{R})-undec-6-en-2-ol

SMILES C(=CCCCC(C)O)CCCC

Canonical_SMILES CCCC/C=CCCC[C@H](O)C

InChI 1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h6-7,11-12H,3-5,8-10H2,1-2H3

InChI_3D 1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h6-7,11-12H,3-5,8-10H2,1-2H3/b7-6-/t11-/m1/s1

AuxInfo 1/0/N:3,4,7,8,5,1,2,6,9,10,11,12/rA:34cCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5s7;s6;s9;s4s10;s11;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-2,3.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.634,-5.3301,0;

Duplicates ChEBI186825

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186825.sdf

Formula	C₁₁H₂₂O
MW	170.29
InChIKey	URTNVXMNWNBRFL-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	8
Unbranched_Chain	9
Chiral_Centers	1
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	3.26
logP	3.2839
PSA	20.23
MR	55.6788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.72353
PM7_Total_Energy_ev	-1944.05709
PM7_Electronic_Energy_ev	-12368.32145
PM7_Dipole_Debye	1.79622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	1.19
PM7_COSMO_Area_square_ang	235.58
PM7_COSMO_Volue_cubic_ang	265.03
PM7_Electron_Affinity_ev	-1.19
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	10.798
PM7_Global_Hardness_ev	5.399
PM7_Global_Softness_ev	0.18521948508983144
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-1.34975
PM7_Electrophilicity_ev	1.6406446564178552
OPENEYE_Name	(~{Z},2~{R})-undec-6-en-2-ol
SMILES	C(=CCCCC(C)O)CCCC
Canonical_SMILES	CCCC/C=CCCC[C@H](O)C
InChI	1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h6-7,11-12H,3-5,8-10H2,1-2H3
InChI_3D	1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h6-7,11-12H,3-5,8-10H2,1-2H3/b7-6-/t11-/m1/s1
AuxInfo	1/0/N:3,4,7,8,5,1,2,6,9,10,11,12/rA:34cCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5s7;s6;s9;s4s10;s11;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-2,3.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.634,-5.3301,0;
Duplicates	ChEBI186825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186825.sdf