CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188361_s0 (102693)

Formula C₁₂H₂₂O

MW 182.31

InChIKey GSFBRCUXDDCNKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.714

PSA 9.23

MR 59.973

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.99242

PM7_Total_Energy_ev -2066.01088

PM7_Electronic_Energy_ev -13264.41091

PM7_Dipole_Debye 1.2575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev 0.918

PM7_COSMO_Area_square_ang 258.29

PM7_COSMO_Volue_cubic_ang 277.79

PM7_Electron_Affinity_ev -0.918

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 10.193

PM7_Global_Hardness_ev 5.0965

PM7_Global_Softness_ev 0.19621308741293045

PM7_Chemical_Potential_ev -4.1785

PM7_Electronigativity_ev 4.1785

PM7_Back_Donation_Energy_ev -1.274125

PM7_Electrophilicity_ev 1.7129267389384872

OPENEYE_Name (3~{R})-3-ethoxy-3,7-dimethyl-octa-1,6-diene

SMILES C=CC(C)(CCC=C(C)C)OCC

Canonical_SMILES CCO[C@](CCC=C(C)C)(C=C)C

InChI 1/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3

InChI_3D 1S/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3/t12-/m0/s1

AuxInfo 1/0/N:1,7,5,6,8,2,11,9,3,10,4,12,13/E:(3,4)/rA:35cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;;s3;s9;s7;s2s8s10;s11s12;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;3.2321,-2.134,0;3,3.4641,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;2.933,2.3481,0;2.067,2.8481,0;

Duplicates ChEBI188361_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188361_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188361_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188361_s0.sdf

Formula	C₁₂H₂₂O
MW	182.31
InChIKey	GSFBRCUXDDCNKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.714
PSA	9.23
MR	59.973
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.99242
PM7_Total_Energy_ev	-2066.01088
PM7_Electronic_Energy_ev	-13264.41091
PM7_Dipole_Debye	1.2575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	0.918
PM7_COSMO_Area_square_ang	258.29
PM7_COSMO_Volue_cubic_ang	277.79
PM7_Electron_Affinity_ev	-0.918
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	10.193
PM7_Global_Hardness_ev	5.0965
PM7_Global_Softness_ev	0.19621308741293045
PM7_Chemical_Potential_ev	-4.1785
PM7_Electronigativity_ev	4.1785
PM7_Back_Donation_Energy_ev	-1.274125
PM7_Electrophilicity_ev	1.7129267389384872
OPENEYE_Name	(3~{R})-3-ethoxy-3,7-dimethyl-octa-1,6-diene
SMILES	C=CC(C)(CCC=C(C)C)OCC
Canonical_SMILES	CCO[C@](CCC=C(C)C)(C=C)C
InChI	1/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3
InChI_3D	1S/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3/t12-/m0/s1
AuxInfo	1/0/N:1,7,5,6,8,2,11,9,3,10,4,12,13/E:(3,4)/rA:35cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;;s3;s9;s7;s2s8s10;s11s12;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;3.2321,-2.134,0;3,3.4641,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;2.933,2.3481,0;2.067,2.8481,0;
Duplicates	ChEBI188361_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188361_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188361_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188361_s0.sdf