CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195619_s0 (108640)

Formula C₁₂H₂₆O

MW 186.34

InChIKey LRBBIFXICMMTOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 6

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 4.82

logP 3.898

PSA 20.23

MR 60.9598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.27372

PM7_Total_Energy_ev -2121.76

PM7_Electronic_Energy_ev -13689.1569

PM7_Dipole_Debye 1.93667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.384

PM7_LUMO_Energy_ev 2.933

PM7_COSMO_Area_square_ang 279.32

PM7_COSMO_Volue_cubic_ang 287.59

PM7_Electron_Affinity_ev -2.933

PM7_Ionization_Energy_ev 10.384

PM7_Energy_Gap_ev 13.317

PM7_Global_Hardness_ev 6.6585

PM7_Global_Softness_ev 0.15018397536982803

PM7_Chemical_Potential_ev -3.7255

PM7_Electronigativity_ev 3.7255

PM7_Back_Donation_Energy_ev -1.664625

PM7_Electrophilicity_ev 1.0422279980476084

OPENEYE_Name (6~{R})-dodecan-6-ol

SMILES CCCCCCC(CCCCC)O

Canonical_SMILES CCCCCC[C@@H](CCCCC)O

InChI 1/C12H26O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3

InChI_3D 1S/C12H26O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/rA:39cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;10,1,0;0,1,0;9,1,0;1,1,0;8,1,0;2,1,0;7,1,0;3,1,0;6,1,0;4,1,0;5,1,0;5,0,0;.5,0,0;0,-.5,0;-.5,0,0;10,1.5,0;10,.5,0;10.5,1,0;0,1.5,0;-.5,1,0;9,.5,0;9,1.5,0;1,1.5,0;1,.5,0;8,.5,0;8,1.5,0;2,1.5,0;2,.5,0;7,.5,0;7,1.5,0;3,1.5,0;3,.5,0;6,.5,0;6,1.5,0;4,1.5,0;4,.5,0;5,1.5,0;5.433,-.25,0;

Duplicates ChEBI195619_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195619_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195619_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195619_s0.sdf

Formula	C₁₂H₂₆O
MW	186.34
InChIKey	LRBBIFXICMMTOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	6
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	4.82
logP	3.898
PSA	20.23
MR	60.9598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.27372
PM7_Total_Energy_ev	-2121.76
PM7_Electronic_Energy_ev	-13689.1569
PM7_Dipole_Debye	1.93667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.384
PM7_LUMO_Energy_ev	2.933
PM7_COSMO_Area_square_ang	279.32
PM7_COSMO_Volue_cubic_ang	287.59
PM7_Electron_Affinity_ev	-2.933
PM7_Ionization_Energy_ev	10.384
PM7_Energy_Gap_ev	13.317
PM7_Global_Hardness_ev	6.6585
PM7_Global_Softness_ev	0.15018397536982803
PM7_Chemical_Potential_ev	-3.7255
PM7_Electronigativity_ev	3.7255
PM7_Back_Donation_Energy_ev	-1.664625
PM7_Electrophilicity_ev	1.0422279980476084
OPENEYE_Name	(6~{R})-dodecan-6-ol
SMILES	CCCCCCC(CCCCC)O
Canonical_SMILES	CCCCCC[C@@H](CCCCC)O
InChI	1/C12H26O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3
InChI_3D	1S/C12H26O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/rA:39cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;10,1,0;0,1,0;9,1,0;1,1,0;8,1,0;2,1,0;7,1,0;3,1,0;6,1,0;4,1,0;5,1,0;5,0,0;.5,0,0;0,-.5,0;-.5,0,0;10,1.5,0;10,.5,0;10.5,1,0;0,1.5,0;-.5,1,0;9,.5,0;9,1.5,0;1,1.5,0;1,.5,0;8,.5,0;8,1.5,0;2,1.5,0;2,.5,0;7,.5,0;7,1.5,0;3,1.5,0;3,.5,0;6,.5,0;6,1.5,0;4,1.5,0;4,.5,0;5,1.5,0;5.433,-.25,0;
Duplicates	ChEBI195619_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195619_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195619_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195619_s0.sdf