CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179382 (95381)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey RDHNTAXPFZIMDN-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.9878

PSA 18.46

MR 56.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.02607

PM7_Total_Energy_ev -2238.53524

PM7_Electronic_Energy_ev -14940.73754

PM7_Dipole_Debye 2.53935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 1.824

PM7_COSMO_Area_square_ang 238.6

PM7_COSMO_Volue_cubic_ang 277.51

PM7_Electron_Affinity_ev -1.824

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 10.553

PM7_Global_Hardness_ev 5.2765

PM7_Global_Softness_ev 0.1895195678953852

PM7_Chemical_Potential_ev -3.4525

PM7_Electronigativity_ev 3.4525

PM7_Back_Donation_Energy_ev -1.319125

PM7_Electrophilicity_ev 1.1295135269591585

OPENEYE_Name 6,6-dimethoxy-2,5,5-trimethyl-hex-2-ene

SMILES C(=C(C)C)CC(C)(C)C(OC)OC

Canonical_SMILES COC(C(CC=C(C)C)(C)C)OC

InChI 1/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3

InChI_3D 1S/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3

AuxInfo 1/0/N:3,4,5,6,7,8,1,9,2,10,11,12,13/E:(1,2)(3,4)(5,6)(12,13)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;;s1;;s5s6s9s10;s7s10;s8s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-2.866,2.9641,0;-3.5981,.2321,0;-.5,.866,0;-1.866,1.2321,0;-1,1.7321,0;-2.366,2.0981,0;-2.7321,.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.75,3.0311,0;-2.433,3.2141,0;-3.116,3.3971,0;-3.299,2.7141,0;-3.8481,.6651,0;-4.0311,-.0179,0;-3.3481,-.201,0;-.067,1.116,0;-.933,.616,0;-1.616,.799,0;

Duplicates ChEBI179382

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179382.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	RDHNTAXPFZIMDN-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.9878
PSA	18.46
MR	56.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.02607
PM7_Total_Energy_ev	-2238.53524
PM7_Electronic_Energy_ev	-14940.73754
PM7_Dipole_Debye	2.53935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	1.824
PM7_COSMO_Area_square_ang	238.6
PM7_COSMO_Volue_cubic_ang	277.51
PM7_Electron_Affinity_ev	-1.824
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	10.553
PM7_Global_Hardness_ev	5.2765
PM7_Global_Softness_ev	0.1895195678953852
PM7_Chemical_Potential_ev	-3.4525
PM7_Electronigativity_ev	3.4525
PM7_Back_Donation_Energy_ev	-1.319125
PM7_Electrophilicity_ev	1.1295135269591585
OPENEYE_Name	6,6-dimethoxy-2,5,5-trimethyl-hex-2-ene
SMILES	C(=C(C)C)CC(C)(C)C(OC)OC
Canonical_SMILES	COC(C(CC=C(C)C)(C)C)OC
InChI	1/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3
InChI_3D	1S/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3
AuxInfo	1/0/N:3,4,5,6,7,8,1,9,2,10,11,12,13/E:(1,2)(3,4)(5,6)(12,13)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;;s1;;s5s6s9s10;s7s10;s8s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-2.866,2.9641,0;-3.5981,.2321,0;-.5,.866,0;-1.866,1.2321,0;-1,1.7321,0;-2.366,2.0981,0;-2.7321,.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.75,3.0311,0;-2.433,3.2141,0;-3.116,3.3971,0;-3.299,2.7141,0;-3.8481,.6651,0;-4.0311,-.0179,0;-3.3481,-.201,0;-.067,1.116,0;-.933,.616,0;-1.616,.799,0;
Duplicates	ChEBI179382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179382.sdf