CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31406_s0 (9386)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey DZNVIZQPWLDQHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

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 2.67

logP 3.5679

PSA 26.3

MR 56.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.63848

PM7_Total_Energy_ev -2212.25535

PM7_Electronic_Energy_ev -13107.21137

PM7_Dipole_Debye 2.53606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev 0.836

PM7_COSMO_Area_square_ang 254.41

PM7_COSMO_Volue_cubic_ang 267.87

PM7_Electron_Affinity_ev -0.836

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 10.178

PM7_Global_Hardness_ev 5.089

PM7_Global_Softness_ev 0.19650225977598743

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -1.27225

PM7_Electrophilicity_ev 1.7771673216741992

OPENEYE_Name [(3~{S})-3,7-dimethyloct-6-enyl] formate

SMILES C(=C(C)C)CCC(C)CCOC=O

Canonical_SMILES O=COCC[C@H](CCC=C(C)C)C

InChI 1/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3

InChI_3D 1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:4,5,6,7,1,8,9,10,2,3,11,12,13/E:(1,2)/rA:33cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s3;;s1;s7;;s9;s6s8s9;d2;s2s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-4,5.1962,0;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-4.5,4.3301,0;-3,5.1962,0;.5,0,0;-4.25,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;

Duplicates ChEBI31406_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31406_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31406_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31406_s0.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	DZNVIZQPWLDQHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
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	2.67
logP	3.5679
PSA	26.3
MR	56.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.63848
PM7_Total_Energy_ev	-2212.25535
PM7_Electronic_Energy_ev	-13107.21137
PM7_Dipole_Debye	2.53606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	0.836
PM7_COSMO_Area_square_ang	254.41
PM7_COSMO_Volue_cubic_ang	267.87
PM7_Electron_Affinity_ev	-0.836
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	10.178
PM7_Global_Hardness_ev	5.089
PM7_Global_Softness_ev	0.19650225977598743
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-1.27225
PM7_Electrophilicity_ev	1.7771673216741992
OPENEYE_Name	[(3~{S})-3,7-dimethyloct-6-enyl] formate
SMILES	C(=C(C)C)CCC(C)CCOC=O
Canonical_SMILES	O=COCC[C@H](CCC=C(C)C)C
InChI	1/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
InChI_3D	1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:4,5,6,7,1,8,9,10,2,3,11,12,13/E:(1,2)/rA:33cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s3;;s1;s7;;s9;s6s8s9;d2;s2s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-4,5.1962,0;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-4.5,4.3301,0;-3,5.1962,0;.5,0,0;-4.25,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;
Duplicates	ChEBI31406_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31406_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31406_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31406_s0.sdf