CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191879_s0 (105601)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey YHHPBYNAHAIMNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.629

PSA 37.3

MR 60.2498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.87653

PM7_Total_Energy_ev -2334.22047

PM7_Electronic_Energy_ev -14114.93098

PM7_Dipole_Debye 3.34664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev 0.602

PM7_COSMO_Area_square_ang 263.03

PM7_COSMO_Volue_cubic_ang 283.29

PM7_Electron_Affinity_ev -0.602

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 10.019

PM7_Global_Hardness_ev 5.0095

PM7_Global_Softness_ev 0.19962072063080147

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.252375

PM7_Electrophilicity_ev 1.9389216738197426

OPENEYE_Name (4~{E},8~{R})-8-hydroxy-4,8-dimethyl-deca-4,9-dienal

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

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

InChI 1/C12H20O2/c1-4-12(3,14)9-5-7-11(2)8-6-10-13/h4,7,10,14H,1,5-6,8-9H2,2-3H3

InChI_3D 1S/C12H20O2/c1-4-12(3,14)9-5-7-11(2)8-6-10-13/h4,7,10,14H,1,5-6,8-9H2,2-3H3/b11-7+/t12-/m0/s1

AuxInfo 1/0/N:1,6,7,2,8,9,3,10,11,4,5,12,13,14/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;s5;;s3;s4;s5s9;s8;s2s7s11;d4;s12;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;1,0,0;4.0981,-.634,0;1.5,-3.134,0;4.0981,-1.634,0;4.9641,-2.134,0;.634,1.366,0;3.2321,-.134,0;2.366,-2.634,0;3.2321,-2.134,0;2.366,.366,0;1.5,.866,0;.634,-2.634,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;1.5,-3.634,0;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;2.9821,-.567,0;3.4821,.299,0;2.116,-2.201,0;2.616,-3.067,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;

Duplicates ChEBI191879_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191879_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191879_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191879_s0.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	YHHPBYNAHAIMNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.629
PSA	37.3
MR	60.2498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.87653
PM7_Total_Energy_ev	-2334.22047
PM7_Electronic_Energy_ev	-14114.93098
PM7_Dipole_Debye	3.34664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	0.602
PM7_COSMO_Area_square_ang	263.03
PM7_COSMO_Volue_cubic_ang	283.29
PM7_Electron_Affinity_ev	-0.602
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	10.019
PM7_Global_Hardness_ev	5.0095
PM7_Global_Softness_ev	0.19962072063080147
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.252375
PM7_Electrophilicity_ev	1.9389216738197426
OPENEYE_Name	(4~{E},8~{R})-8-hydroxy-4,8-dimethyl-deca-4,9-dienal
SMILES	C=CC(C)(CCC=C(C)CCC=O)O
Canonical_SMILES	O=CCC/C(=C/CC[C@](C=C)(O)C)/C
InChI	1/C12H20O2/c1-4-12(3,14)9-5-7-11(2)8-6-10-13/h4,7,10,14H,1,5-6,8-9H2,2-3H3
InChI_3D	1S/C12H20O2/c1-4-12(3,14)9-5-7-11(2)8-6-10-13/h4,7,10,14H,1,5-6,8-9H2,2-3H3/b11-7+/t12-/m0/s1
AuxInfo	1/0/N:1,6,7,2,8,9,3,10,11,4,5,12,13,14/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;s5;;s3;s4;s5s9;s8;s2s7s11;d4;s12;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;1,0,0;4.0981,-.634,0;1.5,-3.134,0;4.0981,-1.634,0;4.9641,-2.134,0;.634,1.366,0;3.2321,-.134,0;2.366,-2.634,0;3.2321,-2.134,0;2.366,.366,0;1.5,.866,0;.634,-2.634,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;1.5,-3.634,0;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;2.9821,-.567,0;3.4821,.299,0;2.116,-2.201,0;2.616,-3.067,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;
Duplicates	ChEBI191879_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191879_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191879_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191879_s0.sdf