CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184290 (99032)

Formula C₁₅H₂₂O

MW 218.34

InChIKey FKWGCEDRLNNZOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.5505

PSA 20.23

MR 71.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.54526

PM7_Total_Energy_ev -2435.34761

PM7_Electronic_Energy_ev -16768.23257

PM7_Dipole_Debye 1.31277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 281.57

PM7_COSMO_Volue_cubic_ang 312.71

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -4.32

PM7_Electronigativity_ev 4.32

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.04901185770751

OPENEYE_Name 5-[(1~{R})-1,5-dimethylhex-4-enyl]-2-methyl-phenol

SMILES c1cc(c(cc1C(C)CCC=C(C)C)O)C

Canonical_SMILES CC(=CCC[C@H](c1ccc(c(c1)O)C)C)C

InChI 1/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3

InChI_3D 1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:10,11,12,9,13,7,14,2,1,3,8,15,5,4,6,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s5;s8;s8;;s7;s13;s4s12s14;s6;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.229,-2.5997,0;.7278,-3.4664,0;-1.735,2.0001,0;1.7278,-3.4679,0;.2265,-4.3317,0;2.2341,.8615,0;.7303,-1.7344,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.271,-2.5989,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7285,-2.9679,0;1.727,-3.9679,0;2.2278,-3.4686,0;.6592,-4.5823,0;-.2061,-4.0811,0;-.0241,-4.7644,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;.2976,-1.4837,0;1.1629,-1.985,0;.7989,-.6184,0;1.6642,-1.1197,0;2.1654,-.2544,0;-.433,3.2604,0;

Duplicates ChEBI184290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184290.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	FKWGCEDRLNNZOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.5505
PSA	20.23
MR	71.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.54526
PM7_Total_Energy_ev	-2435.34761
PM7_Electronic_Energy_ev	-16768.23257
PM7_Dipole_Debye	1.31277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	281.57
PM7_COSMO_Volue_cubic_ang	312.71
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-4.32
PM7_Electronigativity_ev	4.32
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.04901185770751
OPENEYE_Name	5-[(1~{R})-1,5-dimethylhex-4-enyl]-2-methyl-phenol
SMILES	c1cc(c(cc1C(C)CCC=C(C)C)O)C
Canonical_SMILES	CC(=CCC[C@H](c1ccc(c(c1)O)C)C)C
InChI	1/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3
InChI_3D	1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:10,11,12,9,13,7,14,2,1,3,8,15,5,4,6,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s5;s8;s8;;s7;s13;s4s12s14;s6;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.229,-2.5997,0;.7278,-3.4664,0;-1.735,2.0001,0;1.7278,-3.4679,0;.2265,-4.3317,0;2.2341,.8615,0;.7303,-1.7344,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.271,-2.5989,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7285,-2.9679,0;1.727,-3.9679,0;2.2278,-3.4686,0;.6592,-4.5823,0;-.2061,-4.0811,0;-.0241,-4.7644,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;.2976,-1.4837,0;1.1629,-1.985,0;.7989,-.6184,0;1.6642,-1.1197,0;2.1654,-.2544,0;-.433,3.2604,0;
Duplicates	ChEBI184290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184290.sdf