CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195618_s0 (108639)

Formula C₁₂H₂₆O

MW 186.34

InChIKey ZGSIAHIBHSEKPB-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 8

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 -107.78076

PM7_Total_Energy_ev -2121.79846

PM7_Electronic_Energy_ev -13320.16898

PM7_Dipole_Debye 1.90961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev 2.93

PM7_COSMO_Area_square_ang 282.38

PM7_COSMO_Volue_cubic_ang 286.64

PM7_Electron_Affinity_ev -2.93

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 13.353

PM7_Global_Hardness_ev 6.6765

PM7_Global_Softness_ev 0.14977907586310193

PM7_Chemical_Potential_ev -3.7465

PM7_Electronigativity_ev 3.7465

PM7_Back_Donation_Energy_ev -1.669125

PM7_Electrophilicity_ev 1.051169194188572

OPENEYE_Name (4~{R})-dodecan-4-ol

SMILES CCCCCCCCC(CCC)O

Canonical_SMILES CCCCCCCC[C@@H](CCC)O

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

InChI_3D 1S/C12H26O/c1-3-5-6-7-8-9-11-12(13)10-4-2/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;s5;s6;s7;s8;s4;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:;-7,4,0;0,1,0;-6,4,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-5,4,0;-3,4,0;-4,4,0;-4,5,0;.5,0,0;0,-.5,0;-.5,0,0;-7,3.5,0;-7,4.5,0;-7.5,4,0;-.5,1,0;.5,1,0;-6,4.5,0;-6,3.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-5,4.5,0;-5,3.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4.433,5.25,0;

Duplicates ChEBI195618_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195618_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195618_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195618_s0.sdf

Formula	C₁₂H₂₆O
MW	186.34
InChIKey	ZGSIAHIBHSEKPB-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	8
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	-107.78076
PM7_Total_Energy_ev	-2121.79846
PM7_Electronic_Energy_ev	-13320.16898
PM7_Dipole_Debye	1.90961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	2.93
PM7_COSMO_Area_square_ang	282.38
PM7_COSMO_Volue_cubic_ang	286.64
PM7_Electron_Affinity_ev	-2.93
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	13.353
PM7_Global_Hardness_ev	6.6765
PM7_Global_Softness_ev	0.14977907586310193
PM7_Chemical_Potential_ev	-3.7465
PM7_Electronigativity_ev	3.7465
PM7_Back_Donation_Energy_ev	-1.669125
PM7_Electrophilicity_ev	1.051169194188572
OPENEYE_Name	(4~{R})-dodecan-4-ol
SMILES	CCCCCCCCC(CCC)O
Canonical_SMILES	CCCCCCCC[C@@H](CCC)O
InChI	1/C12H26O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h12-13H,3-11H2,1-2H3
InChI_3D	1S/C12H26O/c1-3-5-6-7-8-9-11-12(13)10-4-2/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;s5;s6;s7;s8;s4;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:;-7,4,0;0,1,0;-6,4,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-5,4,0;-3,4,0;-4,4,0;-4,5,0;.5,0,0;0,-.5,0;-.5,0,0;-7,3.5,0;-7,4.5,0;-7.5,4,0;-.5,1,0;.5,1,0;-6,4.5,0;-6,3.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-5,4.5,0;-5,3.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4.433,5.25,0;
Duplicates	ChEBI195618_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195618_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195618_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195618_s0.sdf