CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7524_s0 (3365)

Formula C₁₅H₂₆O

MW 222.37

InChIKey FQTLCLSUCSAZDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

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 3.16

logP 4.3963

PSA 20.23

MR 73.9968

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.08887

PM7_Total_Energy_ev -2488.7251

PM7_Electronic_Energy_ev -17976.71217

PM7_Dipole_Debye 2.32633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev 1.154

PM7_COSMO_Area_square_ang 289.53

PM7_COSMO_Volue_cubic_ang 345.3

PM7_Electron_Affinity_ev -1.154

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 10.264

PM7_Global_Hardness_ev 5.132

PM7_Global_Softness_ev 0.19485580670303976

PM7_Chemical_Potential_ev -3.978

PM7_Electronigativity_ev 3.978

PM7_Back_Donation_Energy_ev -1.283

PM7_Electrophilicity_ev 1.5417462977396725

OPENEYE_Name (3~{R},6~{E})-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

SMILES C=CC(C)(CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C=C[C@@](CC/C=C(/CCC=C(C)C)C)(O)C

InChI 1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3

InChI_3D 1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1

AuxInfo 1/0/N:1,7,8,9,10,2,11,12,3,13,4,14,5,6,15,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;w4;s5;s5;s6;;s3;s4;s6s11;s12;s2s10s14;s15;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;1.5,-3.134,0;4.0981,-.634,0;.634,-2.634,0;4.0981,-1.634,0;-.2321,-3.134,0;.634,-1.634,0;4.9641,-2.134,0;.634,1.366,0;2.366,-2.634,0;3.2321,-.134,0;3.2321,-2.134,0;2.366,.366,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.5,-3.634,0;4.5311,-.384,0;.0179,-3.567,0;-.4821,-2.701,0;-.6651,-3.384,0;.134,-1.634,0;1.134,-1.634,0;.634,-1.134,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.616,-3.067,0;2.116,-2.201,0;2.9821,-.567,0;3.4821,.299,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;

Duplicates ChEBI7524_s0;ChEBI59958;ChEBI59959;ChEBI141283_s0;ChEBI173119_s0;ChEBI176336;ChEBI176337

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7524_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	FQTLCLSUCSAZDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
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	3.16
logP	4.3963
PSA	20.23
MR	73.9968
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.08887
PM7_Total_Energy_ev	-2488.7251
PM7_Electronic_Energy_ev	-17976.71217
PM7_Dipole_Debye	2.32633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	1.154
PM7_COSMO_Area_square_ang	289.53
PM7_COSMO_Volue_cubic_ang	345.3
PM7_Electron_Affinity_ev	-1.154
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	10.264
PM7_Global_Hardness_ev	5.132
PM7_Global_Softness_ev	0.19485580670303976
PM7_Chemical_Potential_ev	-3.978
PM7_Electronigativity_ev	3.978
PM7_Back_Donation_Energy_ev	-1.283
PM7_Electrophilicity_ev	1.5417462977396725
OPENEYE_Name	(3~{R},6~{E})-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
SMILES	C=CC(C)(CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C=C[C@@](CC/C=C(/CCC=C(C)C)C)(O)C
InChI	1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
InChI_3D	1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1
AuxInfo	1/0/N:1,7,8,9,10,2,11,12,3,13,4,14,5,6,15,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;w4;s5;s5;s6;;s3;s4;s6s11;s12;s2s10s14;s15;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;1.5,-3.134,0;4.0981,-.634,0;.634,-2.634,0;4.0981,-1.634,0;-.2321,-3.134,0;.634,-1.634,0;4.9641,-2.134,0;.634,1.366,0;2.366,-2.634,0;3.2321,-.134,0;3.2321,-2.134,0;2.366,.366,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.5,-3.634,0;4.5311,-.384,0;.0179,-3.567,0;-.4821,-2.701,0;-.6651,-3.384,0;.134,-1.634,0;1.134,-1.634,0;.634,-1.134,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.616,-3.067,0;2.116,-2.201,0;2.9821,-.567,0;3.4821,.299,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;
Duplicates	ChEBI7524_s0;ChEBI59958;ChEBI59959;ChEBI141283_s0;ChEBI173119_s0;ChEBI176336;ChEBI176337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7524_s0.sdf