CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31188 (9183)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey TWXUTZNBHUWMKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.0761

PSA 26.3

MR 58.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.04495

PM7_Total_Energy_ev -2335.03829

PM7_Electronic_Energy_ev -14252.22349

PM7_Dipole_Debye 1.77608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev 0.472

PM7_COSMO_Area_square_ang 260.08

PM7_COSMO_Volue_cubic_ang 270.88

PM7_Electron_Affinity_ev -0.472

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 10.955

PM7_Global_Hardness_ev 5.4775

PM7_Global_Softness_ev 0.18256503879507074

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.369375

PM7_Electrophilicity_ev 2.2870862848014606

OPENEYE_Name allyl 3-cyclohexylpropanoate

SMILES C=CCOC(=O)CCC1CCCCC1

Canonical_SMILES C=CCOC(=O)CCC1CCCCC1

InChI 1/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

InChI_3D 1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

AuxInfo 1/0/N:1,2,4,5,6,7,8,12,11,10,9,3,13,14/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s7s8;s2;s3;s9s11;d3;s3s10;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;/rC:-5.6736,6.0567,0;-4.6892,6.2323,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0449,5.4675,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.0759,5.8187,0;-3.4006,4.7027,0;-5.9958,6.4391,0;-5.8437,5.5865,0;-4.5191,6.7025,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.6625,5.7897,0;-4.4272,5.1454,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;

Duplicates ChEBI31188

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31188.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31188.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31188.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	TWXUTZNBHUWMKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.0761
PSA	26.3
MR	58.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.04495
PM7_Total_Energy_ev	-2335.03829
PM7_Electronic_Energy_ev	-14252.22349
PM7_Dipole_Debye	1.77608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	0.472
PM7_COSMO_Area_square_ang	260.08
PM7_COSMO_Volue_cubic_ang	270.88
PM7_Electron_Affinity_ev	-0.472
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	10.955
PM7_Global_Hardness_ev	5.4775
PM7_Global_Softness_ev	0.18256503879507074
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.369375
PM7_Electrophilicity_ev	2.2870862848014606
OPENEYE_Name	allyl 3-cyclohexylpropanoate
SMILES	C=CCOC(=O)CCC1CCCCC1
Canonical_SMILES	C=CCOC(=O)CCC1CCCCC1
InChI	1/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
InChI_3D	1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
AuxInfo	1/0/N:1,2,4,5,6,7,8,12,11,10,9,3,13,14/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s7s8;s2;s3;s9s11;d3;s3s10;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;/rC:-5.6736,6.0567,0;-4.6892,6.2323,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0449,5.4675,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.0759,5.8187,0;-3.4006,4.7027,0;-5.9958,6.4391,0;-5.8437,5.5865,0;-4.5191,6.7025,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.6625,5.7897,0;-4.4272,5.1454,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;
Duplicates	ChEBI31188
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31188.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31188.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31188.sdf